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
4
Annotation Hits

0
References

327
Patents

188.05072 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05800 136.1
[M+Na]+ 211.03994 145.0
[M-H]- 187.04344 139.0
[M+NH4]+ 206.08454 157.8
[M+K]+ 227.01388 142.7
[M+H-H2O]+ 171.04798 132.3
[M+HCOO]- 233.04892 152.2
[M+CH3COO]- 247.06457 175.3
[M+Na-2H]- 209.02539 141.8
[M]+ 188.05017 137.8
[M]- 188.05127 137.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.