Metabolite Aniline

Name
Aniline
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 93.1265
Monoisotopic: 93.057849229
Chemical Formula
C6H7N
InChI Key
PAYRUJLWNCNPSJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
IUPAC Name
aniline
SMILES
NC1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-62eb000567821fbe8a22
GC-MS Spectrum - EI-BGC-MSsplash10-00kf-9000000000-9a543eee5081cc927e82
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-e04550d3cafee77e6192
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-b4213ef5f8ee4a3df612
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0udi-1900000000-b5d970641bbe63fdb366
Mass Spectrum (Electron Ionization)MSsplash10-00kf-9000000000-4ba5d22a406245826ca0
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-a23bad3a5415210b8e58
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-004i-9000000000-129ed2147aba87164399
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0udi-9000000000-9e60a29bae11a3beb396
MS/MS Spectrum - EI-B (HITACHI RMU-7M) , PositiveLC-MS/MSsplash10-00kf-9000000000-8e5e6fec72fd720bd3bb
MS/MS Spectrum - EI-B (HITACHI RMU-6L) , PositiveLC-MS/MSsplash10-0006-9000000000-e04550d3cafee77e6192
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-0006-9000000000-4a2ea8998eab06e3b7fa
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-002f-9000000000-041fc0d729e6308b36ec
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-004i-9000000000-c0f67277e0af76d5d6e1
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-0fb9-9000000000-35b2093eb2c81ba07d17
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-004i-9000000000-15d86b7cf94658003a7c
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-03di-9000000000-fc34fd188d386065c4f5
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-03dl-9000000000-fbed3991af3afeea3a79
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-0006-9000000000-0bea53746f5bc30ab770
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-0007-9000000000-971619ea8bd73637ba14
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-0006-9000000000-2001822055db683e8999
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-0006-9000000000-a5bc25b5010f2044b435
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) 30V, PositiveLC-MS/MSsplash10-0006-9000000000-8ab282b725391b0d9923
MS/MS Spectrum - , negativeLC-MS/MSsplash10-00di-0900000000-ed34a4f0bafc3ce06174
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-4a2ea8998eab06e3b7fa
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-002f-9000000000-041fc0d729e6308b36ec
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-9000000000-c0f67277e0af76d5d6e1
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0fb9-9000000000-35b2093eb2c81ba07d17
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-9000000000-15d86b7cf94658003a7c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-9000000000-fc34fd188d386065c4f5
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03dl-9000000000-fbed3991af3afeea3a79
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-0bea53746f5bc30ab770
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0007-9000000000-971619ea8bd73637ba14
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-2001822055db683e8999
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0006-9000000000-a5bc25b5010f2044b435
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0006-9000000000-8ab282b725391b0d9923
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-72fbd31d3b61d4817d43
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-72fbd31d3b61d4817d43
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-4a8521698aeff106f7ce
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-72fbd31d3b61d4817d43
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-72fbd31d3b61d4817d43
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-a6babaeb94117bc22864
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-c503e368179013dba4d1
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-99f31e377b8d7466abfd
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-fb49bd283b6b81a25fea
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-ec7bf5b7a78db32c009f
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-002f-9000000000-9616b43884bf5a5f4100
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004l-9000000000-c8109f5e5299b33d4ed6
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-ea36d060740066274903
MS/MS Spectrum - ESI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-6ff9410b2c9f8191d277
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-28bd2745f4fed1049947
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-87b62862dd8cfe767b72
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-3ab28972ec9dfc095bdb
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-d07a9f35b7f4ae804363
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-97141437ffd51ae0482d
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-002f-9000000000-84a133f5b86410405732
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-004l-9000000000-264757240f8312ff9df3
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-c730a1d92f8e56158167
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-004i-9000000000-f0d75bdb6a2d062c7693
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-ee83d5d19af792cc8783
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-ee83d5d19af792cc8783
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-ee83d5d19af792cc8783
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-009b58662aa4992b30c5
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-bbfc25f0529fc4413631
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-128ceb1289a93eca9aa2
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-697638b647ba15f8204c
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-b84636d7be7e82ecba57
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-00kf-9000000000-d4e6e034b68690c06521
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-ee83d5d19af792cc8783
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-ee83d5d19af792cc8783
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-ee83d5d19af792cc8783
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-009b58662aa4992b30c5
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-bbfc25f0529fc4413631
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-128ceb1289a93eca9aa2
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-697638b647ba15f8204c
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-0006-9000000000-b84636d7be7e82ecba57
MS/MS Spectrum - APCI-ITFT , positiveLC-MS/MSsplash10-00kf-9000000000-d4e6e034b68690c06521
MS/MS Spectrum - , positiveLC-MS/MSsplash10-00dl-4900000000-3216ed35d1d1979b6f5c
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-0006-9000000000-9cb3a369b8ef79740269
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-54029f74cdda8dbe2c5b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b0dff3c3ff1c695bcd48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-193e097a2888c4034411
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-9d38ba8c16549b588a21
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-9000000000-32e5427b8dc3910e419c
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5aa7876ea3f78742feba
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-54029f74cdda8dbe2c5b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-b0dff3c3ff1c695bcd48
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-193e097a2888c4034411
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-9d38ba8c16549b588a21
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-5aa7876ea3f78742feba
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-9000000000-32e5427b8dc3910e419c
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-110.5141461
predicted
DarkChem Lite v0.1.0
[M-H]-110.4472461
predicted
DarkChem Lite v0.1.0
[M-H]-116.698
predicted
DeepCCS 1.0 (2019)
[M-H]-110.5141461
predicted
DarkChem Lite v0.1.0
[M-H]-110.4472461
predicted
DarkChem Lite v0.1.0
[M-H]-116.698
predicted
DeepCCS 1.0 (2019)
[M+H]+111.4192461
predicted
DarkChem Lite v0.1.0
[M+H]+111.5330461
predicted
DarkChem Lite v0.1.0
[M+H]+119.03933
predicted
DeepCCS 1.0 (2019)
[M+H]+111.4192461
predicted
DarkChem Lite v0.1.0
[M+H]+111.5330461
predicted
DarkChem Lite v0.1.0
[M+H]+119.03933
predicted
DeepCCS 1.0 (2019)
[M+Na]+110.7501461
predicted
DarkChem Lite v0.1.0
[M+Na]+110.6722461
predicted
DarkChem Lite v0.1.0
[M+Na]+127.422325
predicted
DeepCCS 1.0 (2019)
[M+Na]+110.7501461
predicted
DarkChem Lite v0.1.0
[M+Na]+110.6722461
predicted
DarkChem Lite v0.1.0
[M+Na]+127.422325
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0003012
KEGG Compound
C00292
ChemSpider
5889
BindingDB
92572
ChEBI
17296
ChEMBL
CHEMBL538
ZINC
ZINC000017886255
PDBe Ligand
ANL
Wikipedia
Aniline
Predicted Properties
PropertyValueSource
Water Solubility18.0 mg/mLALOGPS
logP0.89ALOGPS
logP1.14Chemaxon
logS-0.71ALOGPS
pKa (Strongest Basic)4.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity30.76 m3·mol-1Chemaxon
Polarizability10.29 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon