CID 12325521

5-bromo-2-mercaptobenzoic acid

Structural Information

Molecular Formula

C₇H₅BrO₂S

SMILES

C1=CC(=C(C=C1Br)C(=O)O)S

InChI

InChI=1S/C7H5BrO2S/c8-4-1-2-6(11)5(3-4)7(9)10/h1-3,11H,(H,9,10)

InChIKey

UINIBOQGXIFOQN-UHFFFAOYSA-N

Compound name

5-bromo-2-sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 231.91936 Da
Monoisotopic Mass: 3.2
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]+	232.926636	129.8
[M+Na]+	254.908578	142.7
[M-H]-	230.912084	135.8
[M+NH4]+	249.953183	151.6
[M+K]+	270.882518	131.1
[M+H-H2O]+	214.916620	130.8
[M+HCOO]-	276.917561	145.7
[M+CH3COO]-	290.933211	183.3
[M+Na-2H]-	252.894026	134.8
[M]+	231.91881142	150.1
[M]-	231.91990858	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe