CID 14756

3,4-dimethylbenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

3
References

40317
Patents

186.03506 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04234 137.8
[M+Na]+ 209.02428 149.9
[M+NH4]+ 204.06888 145.7
[M+K]+ 224.99822 143.2
[M-H]- 185.02778 138.4
[M+Na-2H]- 207.00973 143.1
[M]+ 186.03451 140.2
[M]- 186.03561 140.2
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