Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51626
Common Name:	Acrylonitrile
Systematic Name:	prop-2-enenitrile
RefMet Name:	Acrylonitrile
Synonyms:	2-propenenitrile; Acrylnitril; Acrylsaeurenitril; cyanure de vinyle; nitrile acrylique [PubChem Synonyms]
Exact Mass:	53.0265 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C3H3N
InChIKey:	NLHHRLWOUZZQLW-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Cyanides
ClassyFire direct parent:	Nitriles [C0000362]
MoNA MS spectra:	View MS spectra
SMILES:	C=CC#N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	7855
CHEBI ID:	28217
HMDB ID:	HMDB0247972
KEGG ID:	C01998
MetaCyc ID:	ACRYLONITRILE
EPA CompTox DB:	DTXCID0029
Plant Metabolite Hub(Pmhub):	MS000017421

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y