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

408
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

No literature data available for this compound.

Patent stripe

patents stripe