CID 71757434

5-methanesulfonyl-2,3-dimethylbenzoic acid

Structural Information

Molecular Formula
C10H12O4S
SMILES
CC1=CC(=CC(=C1C)C(=O)O)S(=O)(=O)C
InChI
InChI=1S/C10H12O4S/c1-6-4-8(15(3,13)14)5-9(7(6)2)10(11)12/h4-5H,1-3H3,(H,11,12)
InChIKey
AKRNQKORJSYLCB-UHFFFAOYSA-N
Compound name
2,3-dimethyl-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.04562 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052896 144.2
[M+Na]+ 251.034838 153.9
[M-H]- 227.038344 147.6
[M+NH4]+ 246.079443 162.6
[M+K]+ 267.008778 151.1
[M+H-H2O]+ 211.042880 139.3
[M+HCOO]- 273.043821 160.4
[M+CH3COO]- 287.059471 186.0
[M+Na-2H]- 249.020286 146.2
[M]+ 228.04507142 148.5
[M]- 228.04616858 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.