CID 28193

4-amino-2-sulfanylbenzoic acid

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1=CC(=C(C=C1N)S)C(=O)O
InChI
InChI=1S/C7H7NO2S/c8-4-1-2-5(7(9)10)6(11)3-4/h1-3,11H,8H2,(H,9,10)
InChIKey
QTXSDPJOPCWEME-UHFFFAOYSA-N
Compound name
4-amino-2-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

18
Patents

169.01974 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 131.5
[M+Na]+ 192.00896 140.2
[M-H]- 168.01246 134.2
[M+NH4]+ 187.05356 151.5
[M+K]+ 207.98290 137.1
[M+H-H2O]+ 152.01700 126.2
[M+HCOO]- 214.01794 149.7
[M+CH3COO]- 228.03359 177.0
[M+Na-2H]- 189.99441 133.8
[M]+ 169.01919 131.4
[M]- 169.02029 131.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe