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]+ 229.05290 144.2
[M+Na]+ 251.03484 153.9
[M-H]- 227.03834 147.6
[M+NH4]+ 246.07944 162.6
[M+K]+ 267.00878 151.1
[M+H-H2O]+ 211.04288 139.3
[M+HCOO]- 273.04382 160.4
[M+CH3COO]- 287.05947 186.0
[M+Na-2H]- 249.02029 146.2
[M]+ 228.04507 148.5
[M]- 228.04617 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.