CID 597283

32318-42-6

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
1
Annotation Hits

2
References

60
Patents

184.01941 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 136.5
[M+Na]+ 207.00863 147.9
[M+NH4]+ 202.05323 144.3
[M+K]+ 222.98257 141.4
[M-H]- 183.01213 137.2
[M+Na-2H]- 204.99408 141.1
[M]+ 184.01886 138.6
[M]- 184.01996 138.6
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