CID 42858

O-((2,3-xylyl)sulfonyl)benzoic acid

Structural Information

Molecular Formula
C15H14O4S
SMILES
CC1=C(C(=CC=C1)S(=O)(=O)C2=CC=CC=C2C(=O)O)C
InChI
InChI=1S/C15H14O4S/c1-10-6-5-9-13(11(10)2)20(18,19)14-8-4-3-7-12(14)15(16)17/h3-9H,1-2H3,(H,16,17)
InChIKey
ADTDTEOEJQZOKN-UHFFFAOYSA-N
Compound name
2-(2,3-dimethylphenyl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.06128 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06856 162.2
[M+Na]+ 313.05050 171.1
[M-H]- 289.05400 168.4
[M+NH4]+ 308.09510 177.6
[M+K]+ 329.02444 166.8
[M+H-H2O]+ 273.05854 155.6
[M+HCOO]- 335.05948 178.3
[M+CH3COO]- 349.07513 196.9
[M+Na-2H]- 311.03595 164.3
[M]+ 290.06073 165.7
[M]- 290.06183 165.7
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

No patent data available for this compound.