CID 320058

19093-34-6

Structural Information

Molecular Formula
C8H8O3S
SMILES
CS(=O)C1=CC=CC=C1C(=O)O
InChI
InChI=1S/C8H8O3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChIKey
JVYFTEBQXOBPAB-UHFFFAOYSA-N
Compound name
2-methylsulfinylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

58
Patents

184.01941 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02669 136.1
[M+Na]+ 207.00863 147.4
[M+NH4]+ 202.05323 143.9
[M+K]+ 222.98257 141.0
[M-H]- 183.01213 136.8
[M+Na-2H]- 204.99408 141.1
[M]+ 184.01886 138.2
[M]- 184.01996 138.2
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