CID 21542210

3-bromo-4-sulfanylbenzoic acid

Structural Information

Molecular Formula
C7H5BrO2S
SMILES
C1=CC(=C(C=C1C(=O)O)Br)S
InChI
InChI=1S/C7H5BrO2S/c8-5-3-4(7(9)10)1-2-6(5)11/h1-3,11H,(H,9,10)
InChIKey
ZDBVHMIKFVOQAT-UHFFFAOYSA-N
Compound name
3-bromo-4-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

231.91936 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe