CID 32878

2,6-dimethylbenzenesulfonic acid

Structural Information

Molecular Formula
C8H10O3S
SMILES
CC1=C(C(=CC=C1)C)S(=O)(=O)O
InChI
InChI=1S/C8H10O3S/c1-6-4-3-5-7(2)8(6)12(9,10)11/h3-5H,1-2H3,(H,9,10,11)
InChIKey
BRETYAHLENMEAI-UHFFFAOYSA-N
Compound name
2,6-dimethylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1376
Patents

186.03506 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
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