CID 598058

4-amino-3-mercaptobenzoic acid

Structural Information

Molecular Formula
C7H7NO2S
SMILES
C1=CC(=C(C=C1C(=O)O)S)N
InChI
InChI=1S/C7H7NO2S/c8-5-2-1-4(7(9)10)3-6(5)11/h1-3,11H,8H2,(H,9,10)
InChIKey
MHIJDDIBBUUVMD-UHFFFAOYSA-N
Compound name
4-amino-3-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

279
Patents

169.01974 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.02702 132.6
[M+Na]+ 192.00896 143.6
[M+NH4]+ 187.05356 140.8
[M+K]+ 207.98290 137.1
[M-H]- 168.01246 134.3
[M+Na-2H]- 189.99441 137.7
[M]+ 169.01919 134.9
[M]- 169.02029 134.9
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

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