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

89
Patents

231.91936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.92664 129.8
[M+Na]+ 254.90858 142.7
[M-H]- 230.91208 135.8
[M+NH4]+ 249.95318 151.6
[M+K]+ 270.88252 131.1
[M+H-H2O]+ 214.91662 130.8
[M+HCOO]- 276.91756 145.7
[M+CH3COO]- 290.93321 183.3
[M+Na-2H]- 252.89403 134.8
[M]+ 231.91881 150.1
[M]- 231.91991 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