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
2
Annotation Hits

0
References

167
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

literature stripe

Patent stripe

patents stripe