CID 18952514

151104-66-4

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CC1=CC(=CC(=C1C)S(=O)(=O)C)C(=O)O

InChI

InChI=1S/C10H12O4S/c1-6-4-8(10(11)12)5-9(7(6)2)15(3,13)14/h4-5H,1-3H3,(H,11,12)

InChIKey

YNJAAUWGWDLSCB-UHFFFAOYSA-N

Compound name

3,4-dimethyl-5-methylsulfonylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 228.04562 Da
Monoisotopic Mass: 1.4
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]+	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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe