CID 458234

Schembl21812547

Structural Information

Molecular Formula

C₁₄H₉BrO₄

SMILES

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

InChI

InChI=1S/C14H9BrO4/c15-8-5-6-12(16)11(7-8)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,16H,(H,18,19)

InChIKey

FOUOZDLQDYKRPG-UHFFFAOYSA-N

Compound name

2-(5-bromo-2-hydroxybenzoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 319.9684 Da
Monoisotopic Mass: 4.6
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]+	320.97568	160.9
[M+Na]+	342.95762	171.3
[M-H]-	318.96112	167.9
[M+NH4]+	338.00222	177.3
[M+K]+	358.93156	159.7
[M+H-H2O]+	302.96566	160.1
[M+HCOO]-	364.96660	178.8
[M+CH3COO]-	378.98225	198.4
[M+Na-2H]-	340.94307	164.4
[M]+	319.96785	179.0
[M]-	319.96895	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe