RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199304
RefMet name	Bromfenac
Systematic name	2-{2-amino-3-[(4-bromophenyl)carbonyl]phenyl}acetic acid
Synonyms	PubChem Synonyms
Exact mass	333.000056 (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+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C15H12BrNO3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43219 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	ZBPLOVFIXSTCRZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	c1cc(CC(=O)O)c(c(c1)C(=O)c1ccc(cc1)Br)N Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Benzophenones
Distribution of Bromfenac in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Bromfenac
External Links
Pubchem CID	60726
ChEBI ID	240107
HMDB ID	HMDB0015098
Chemspider ID	54730
EPA CompTox	DTXCID5020655
Spectral data for Bromfenac standards
MassBank(EU)	View MS spectra