Metabolite 2,6-Dimethylaniline (2,6-Xylidine)

Name
2,6-Dimethylaniline (2,6-Xylidine)
Description
Not Available
Structure
Synonyms
Not Available
UNII
4FT62OX08D
CAS number
Not Available
Weight
Average: 121.1796
Monoisotopic: 121.089149357
Chemical Formula
C8H11N
InChI Key
UFFBMTHBGFGIHF-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3
IUPAC Name
2,6-dimethylaniline
SMILES
CC1=CC=CC(C)=C1N
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - EI-BGC-MSsplash10-05i0-8900000000-33c23e2a5227705d5544
GC-MS Spectrum - EI-BGC-MSsplash10-0kmi-9400000000-1d6fefd12c8955bae28e
GC-MS Spectrum - EI-BGC-MSsplash10-00di-4900000000-adba26f261e79021dda8
GC-MS Spectrum - CI-BGC-MSsplash10-00di-0900000000-60300dd43db5cd2a3ce8
GC-MS Spectrum - EI-BGC-MSsplash10-00di-3900000000-4aea984cccfc0b0c5460
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-00di-3900000000-aaf33e5465b639ec8ce6
Mass Spectrum (Electron Ionization)MSsplash10-05fr-4900000000-5a78022e1a4f7404ff74
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0900000000-f0e30e85859e03c08f00
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a6r-5900000000-a6314a94dc1796788f21
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0fb9-9000000000-87bb3c76b8e5f33dd07f
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-00di-1900000000-b7f88fb029beffffe8ac
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0ab9-1900000000-d65ee9324d0f1c4df6f7
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0a6r-7900000000-2e6e430af0c761782755
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-9200000000-b736963612d241701203
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-004i-9100000000-55b02455925ca45960a0
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-05fr-0900000000-cf4cc10524595fe05f36
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-1900000000-1242019b90e4219be009
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-05fr-0900000000-f64a4a9c21cc92f7ac5f
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-0900000000-463463596d7c0b2ab2cd
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-0900000000-462e631b8e496a2f6da0
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-00di-0900000000-c1cbe274b163a350a4b9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-89b1d02ab144505166b6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-04e6784b2ee21f9acfe0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-4900000000-876b716a78fdf701d83c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-4900000000-95c7be2231bb1ea839c4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05r0-9200000000-bb615ac77878f6aa1efb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02t9-9200000000-8b6d926cb7b5dc3060b8
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-123.9420203
predicted
DarkChem Lite v0.1.0
[M-H]-123.9064203
predicted
DarkChem Lite v0.1.0
[M-H]-124.0364203
predicted
DarkChem Lite v0.1.0
[M-H]-123.8172203
predicted
DarkChem Lite v0.1.0
[M-H]-128.61821
predicted
DeepCCS 1.0 (2019)
[M+H]+124.6326203
predicted
DarkChem Lite v0.1.0
[M+H]+124.5259203
predicted
DarkChem Lite v0.1.0
[M+H]+124.8223203
predicted
DarkChem Lite v0.1.0
[M+H]+124.7665203
predicted
DarkChem Lite v0.1.0
[M+H]+131.12694
predicted
DeepCCS 1.0 (2019)
[M+Na]+124.0969203
predicted
DarkChem Lite v0.1.0
[M+Na]+123.8533203
predicted
DarkChem Lite v0.1.0
[M+Na]+123.8988203
predicted
DarkChem Lite v0.1.0
[M+Na]+139.94878
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060677
KEGG Compound
C11004
ChemSpider
6630
ChEBI
28738
ChEMBL
CHEMBL1340793
ZINC
ZINC000000900692
Predicted Properties
PropertyValueSource
Water Solubility5.12 mg/mLALOGPS
logP1.77ALOGPS
logP2.17Chemaxon
logS-1.4ALOGPS
pKa (Strongest Basic)4.31Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity40.84 m3·mol-1Chemaxon
Polarizability14.32 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon