Metabolite Atropaldehyde

Name
Atropaldehyde
Description
Not Available
Structure
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 132.1592
Monoisotopic: 132.057514878
Chemical Formula
C9H8O
InChI Key
ZFBRJUBOJXNIQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
IUPAC Name
2-phenylprop-2-enal
SMILES
C=C(C=O)C1=CC=CC=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udi-3900000000-09002bfa9210979bf305
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-5ad1dbee161802c03fcd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-d84612fb668983c8781c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-1900000000-2ad9152e8568bc2cb6ec
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zi0-4900000000-7d32105aade78fd2e2f4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-5f5ef72bde9b9e5dcc50
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-9100000000-9a92df07d936aace873c
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-127.9949459
predicted
DarkChem Lite v0.1.0
[M-H]-128.1370459
predicted
DarkChem Lite v0.1.0
[M-H]-125.17764
predicted
DeepCCS 1.0 (2019)
[M+H]+128.7715459
predicted
DarkChem Lite v0.1.0
[M+H]+129.0512459
predicted
DarkChem Lite v0.1.0
[M+H]+128.8319
predicted
DeepCCS 1.0 (2019)
[M+Na]+128.3956459
predicted
DarkChem Lite v0.1.0
[M+Na]+128.6351459
predicted
DarkChem Lite v0.1.0
[M+Na]+137.94917
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060671
KEGG Compound
C16592
ChemSpider
9890
ChEBI
80590
Predicted Properties
PropertyValueSource
Water Solubility1.07 mg/mLALOGPS
logP2ALOGPS
logP2.04Chemaxon
logS-2.1ALOGPS
pKa (Strongest Basic)-4.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity40.82 m3·mol-1Chemaxon
Polarizability14.22 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon