CID 172623

Dimethylbenzenesulfonic acid

Structural Information

Molecular Formula

C₈H₁₀O₃S

SMILES

CC1=C(C(=CC=C1)S(=O)(=O)O)C

InChI

InChI=1S/C8H10O3S/c1-6-4-3-5-8(7(6)2)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)

InChIKey

ZZXDRXVIRVJQBT-UHFFFAOYSA-N

Compound name

2,3-dimethylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 34382
Patents: 186.03506 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]+	187.042336	134.6
[M+Na]+	209.024278	144.6
[M-H]-	185.027784	138.1
[M+NH4]+	204.068883	154.8
[M+K]+	224.998218	141.7
[M+H-H2O]+	169.032320	130.0
[M+HCOO]-	231.033261	152.2
[M+CH3COO]-	245.048911	176.6
[M+Na-2H]-	207.009726	139.0
[M]+	186.03451142	137.7
[M]-	186.03560858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe