CID 16786866

2-[4-(4-bromobenzamido)phenyl]acetic acid

Structural Information

Molecular Formula

C₁₅H₁₂BrNO₃

SMILES

C1=CC(=CC=C1CC(=O)O)NC(=O)C2=CC=C(C=C2)Br

InChI

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

InChIKey

MSLLBBVXVAPZKE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.00006 Da
Monoisotopic Mass: 2.9
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	166.8
[M+Na]+	355.989278	175.7
[M-H]-	331.992784	174.4
[M+NH4]+	351.033883	182.8
[M+K]+	371.963218	163.7
[M+H-H2O]+	315.997320	164.9
[M+HCOO]-	377.998261	186.6
[M+CH3COO]-	392.013911	204.4
[M+Na-2H]-	353.974726	171.1
[M]+	332.99951142	184.4
[M]-	333.00060858	184.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.