CID 15401676

3-methanesulfinylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
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]+ 185.026686 134.5
[M+Na]+ 207.008628 142.7
[M-H]- 183.012134 137.4
[M+NH4]+ 202.053233 154.1
[M+K]+ 222.982568 140.3
[M+H-H2O]+ 167.016670 129.2
[M+HCOO]- 229.017611 151.5
[M+CH3COO]- 243.033261 176.8
[M+Na-2H]- 204.994076 136.5
[M]+ 184.01886142 136.4
[M]- 184.01995858 136.4
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