Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	53709
Common Name:	2-fluorobenzoic acid
Systematic Name:	2-fluorobenzoic acid
RefMet Name:	2-Fluorobenzoic acid
Synonyms:	2-Fluorobenzoic acid; o-Fluorobenzoic acid; ortho-Fluorobenzoic acid [PubChem Synonyms]
Exact Mass:	140.0274 (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:	C7H5FO2
InChIKey:	NSTREUWFTAOOKS-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids [C0002448]
ClassyFire class:	Benzene and substituted derivatives [C0002279]
ClassyFire subclass:	Benzoic acids and derivatives [C0000176]
ClassyFire direct parent:	Halobenzoic acids [C0003097]
Massbank MS spectra:	View MS spectra
SMILES:	c1ccc(c(c1)C(=O)O)F
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	9935
CHEBI ID:	19577
Plant Metabolite Hub(Pmhub):	MS000009576

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