CID 597283

2-hydroxy-5-(methylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C8H8O3S
SMILES
CSC1=CC(=C(C=C1)O)C(=O)O
InChI
InChI=1S/C8H8O3S/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey
DATDARDTUZHWMK-UHFFFAOYSA-N
Compound name
2-hydroxy-5-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

75
Patents

184.01941 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.026686 134.9
[M+Na]+ 207.008628 143.4
[M-H]- 183.012134 136.6
[M+NH4]+ 202.053233 154.1
[M+K]+ 222.982568 140.3
[M+H-H2O]+ 167.016670 129.9
[M+HCOO]- 229.017611 151.2
[M+CH3COO]- 243.033261 175.3
[M+Na-2H]- 204.994076 136.9
[M]+ 184.01886142 136.6
[M]- 184.01995858 136.6
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