CID 60726

Bromfenac

Structural Information

Molecular Formula

C₁₅H₁₂BrNO₃

SMILES

C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O

InChI

InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

InChIKey

ZBPLOVFIXSTCRZ-UHFFFAOYSA-N

Compound name

2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 274
References: 17360
Patents: 333.00006 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	334.007336	167.3
[M+Na]+	355.989278	176.9
[M-H]-	331.992784	174.7
[M+NH4]+	351.033883	183.2
[M+K]+	371.963218	164.6
[M+H-H2O]+	315.997320	165.4
[M+HCOO]-	377.998261	186.4
[M+CH3COO]-	392.013911	205.7
[M+Na-2H]-	353.974726	169.8
[M]+	332.99951142	184.3
[M]-	333.00060858	184.3

Literature stripe

literature stripe

Patent stripe

patents stripe