Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	56222
Common Name:	Flonicamid
Systematic Name:	N-(cyanomethyl)-4-(trifluoromethyl)nicotinamide
RefMet Name:	Flonicamid
Synonyms:	Flonicamid [PubChem Synonyms]
Exact Mass:	229.0463 (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:	C9H6F3N3O
InChIKey:	RLQJEEJISHYWON-UHFFFAOYSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Pyridines and derivatives [C0000089]
ClassyFire subclass:	Pyridinecarboxylic acids and derivatives [C0001322]
ClassyFire direct parent:	Nicotinamides [C0002253]
Massbank MS spectra:	View MS spectra
SMILES:	c1cncc(c1C(F)(F)F)C(=O)NCC#N
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9834513
CHEBI ID:	39291
EPA CompTox DB:	DTXCID6014611
Plant Metabolite Hub(Pmhub):	MS000000730

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