Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	38922
Common Name:	3-Indoleacetonitrile
Systematic Name:	2-(1H-indol-3-yl)acetonitrile
RefMet Name:	3-Indoleacetonitrile
Synonyms:	[PubChem Synonyms]
Exact Mass:	156.0687 (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:	C10H8N2
InChIKey:	DMCPFOBLJMLSNX-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Indoles and derivatives [C0000211]
ClassyFire subclass:	Indoles [C0002497]
ClassyFire direct parent:	3-alkylindoles [C0004196]
MoNA MS spectra:	View MS spectra
SMILES:	c1ccc2c(c1)c(CC#N)c[nH]2
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	351795
CHEBI ID:	17566
HMDB ID:	HMDB0006524
KEGG ID:	C02938
Chemspider ID:	312357
BMRB ID:	bmse000488
MetaCyc ID:	INDOLEYL-CPD
Plant Metabolite Hub(Pmhub):	MS000000183

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