Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	67522
Common Name:	Isobutyronitrile
Systematic Name:	2-methylpropanenitrile
RefMet Name:	Isobutyronitrile
Synonyms:	2-METHYLPROPANENITRILE; Isopropyl cyanide; Propanenitrile, 2-methyl-; 2-Methylpropionitrile [PubChem Synonyms]
Exact Mass:	69.0578 (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:	C4H7N
InChIKey:	LRDFRRGEGBBSRN-UHFFFAOYSA-N
ClassyFire superclass:	Organic nitrogen compounds [C0004707]
ClassyFire class:	Organonitrogen compounds [C0000278]
ClassyFire subclass:	Cyanides
ClassyFire direct parent:	Nitriles [C0000362]
Massbank MS spectra:	View MS spectra
SMILES:	CC(C)C#N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	6559
CHEBI ID:	28638
KEGG ID:	C02420
MetaCyc ID:	CPD-4864
Plant Metabolite Hub(Pmhub):	MS000017558

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