CID 32879

3,5-dimethylbenzenesulfonic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

338
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 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

No literature data available for this compound.

Patent stripe

patents stripe