CID 13207314

71471-40-4

Structural Information

Molecular Formula

C₁₀H₉BrO₄

SMILES

C1=CC(=CC=C1C(CC(=O)O)C(=O)O)Br

InChI

InChI=1S/C10H9BrO4/c11-7-3-1-6(2-4-7)8(10(14)15)5-9(12)13/h1-4,8H,5H2,(H,12,13)(H,14,15)

InChIKey

OVOOMMVRUQGTIQ-UHFFFAOYSA-N

Compound name

2-(4-bromophenyl)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 271.9684 Da
Monoisotopic Mass: 1.6
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]+	272.97568	147.4
[M+Na]+	294.95762	148.4
[M+NH4]+	290.00222	150.0
[M+K]+	310.93156	151.0
[M-H]-	270.96112	145.3
[M+Na-2H]-	292.94307	148.4
[M]+	271.96785	145.4
[M]-	271.96895	145.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe