CID 11868

2,5-dimethylbenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

4100
Patents

186.03506 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 134.6
[M+Na]+ 209.02428 144.6
[M-H]- 185.02778 138.1
[M+NH4]+ 204.06888 154.8
[M+K]+ 224.99822 141.7
[M+H-H2O]+ 169.03232 130.0
[M+HCOO]- 231.03326 152.2
[M+CH3COO]- 245.04891 176.6
[M+Na-2H]- 207.00973 139.0
[M]+ 186.03451 137.7
[M]- 186.03561 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