CID 10909971

Benzoic acid, 3-amino-2-mercapto-

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

70
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 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

No literature data available for this compound.

Patent stripe

patents stripe