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

413
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

No literature data available for this compound.

Patent stripe

patents stripe