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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.068556	162.2
[M+Na]+	313.050498	171.1
[M-H]-	289.054004	168.4
[M+NH4]+	308.095103	177.6
[M+K]+	329.024438	166.8
[M+H-H2O]+	273.058540	155.6
[M+HCOO]-	335.059481	178.3
[M+CH3COO]-	349.075131	196.9
[M+Na-2H]-	311.035946	164.3
[M]+	290.06073142	165.7
[M]-	290.06182858	165.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.