CID 16656128

4-bromo-2-sulfanylbenzoic acid

Structural Information

Molecular Formula

C₇H₅BrO₂S

SMILES

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

InChI

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

InChIKey

ZHNJGPZUGQGIGC-UHFFFAOYSA-N

Compound name

4-bromo-2-sulfanylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
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]+	232.92664	126.6
[M+Na]+	254.90858	130.0
[M+NH4]+	249.95318	131.9
[M+K]+	270.88252	129.7
[M-H]-	230.91208	127.0
[M+Na-2H]-	252.89403	130.3
[M]+	231.91881	126.4
[M]-	231.91991	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe