CID 71775949

Xylene sulfonic acid

Structural Information

Molecular Formula

C₈H₁₂O₃S

SMILES

CC1C=CC=CC1(C)S(=O)(=O)O

InChI

InChI=1S/C8H12O3S/c1-7-5-3-4-6-8(7,2)12(9,10)11/h3-7H,1-2H3,(H,9,10,11)

InChIKey

GDJZZWYLFXAGFH-UHFFFAOYSA-N

Compound name

1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 158
Patents: 188.05072 Da
Monoisotopic Mass: 1.1
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]+	189.05800	138.7
[M+Na]+	211.03994	149.5
[M+NH4]+	206.08454	147.9
[M+K]+	227.01388	141.3
[M-H]-	187.04344	138.9
[M+Na-2H]-	209.02539	145.1
[M]+	188.05017	140.9
[M]-	188.05127	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe