Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	46465
Common Name:	Benzyl thiocyanate
Systematic Name:	(benzylsulfanyl)carbonitrile
RefMet Name:	Benzyl thiocyanate
Synonyms:	[PubChem Synonyms]
Exact Mass:	149.0299 (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:	C8H7NS
InChIKey:	ABNDFSOIUFLJAH-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Benzyl thiocyanates
ClassyFire direct parent:	Benzyl thiocyanates
SMILES:	c1ccc(cc1)CSC#N
Studies:	Available studies (via RefMet name)

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External database links:

PubChem CID:	18170
CHEBI ID:	16017
HMDB ID:	HMDB0034273
KEGG ID:	C02660
Chemspider ID:	17163
MetaCyc ID:	CPD-65
EPA CompTox DB:	DTXCID90156
Plant Metabolite Hub(Pmhub):	MS000017629

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
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.