CID 21241975

2-hydroxy-4-sulfanylbenzoic acid

Structural Information

Molecular Formula
C7H6O3S
SMILES
C1=CC(=C(C=C1S)O)C(=O)O
InChI
InChI=1S/C7H6O3S/c8-6-3-4(11)1-2-5(6)7(9)10/h1-3,8,11H,(H,9,10)
InChIKey
MVWBXFLOUDFQLM-UHFFFAOYSA-N
Compound name
2-hydroxy-4-sulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

192
Patents

170.00377 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.011046 130.3
[M+Na]+ 192.992988 139.4
[M-H]- 168.996494 132.3
[M+NH4]+ 188.037593 150.2
[M+K]+ 208.966928 136.5
[M+H-H2O]+ 153.001030 125.6
[M+HCOO]- 215.001971 147.0
[M+CH3COO]- 229.017621 172.3
[M+Na-2H]- 190.978436 132.9
[M]+ 170.00322142 131.7
[M]- 170.00431858 131.7
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