CID 2736235

3,5-dimethylbenzenesulfonyl chloride

Structural Information

Molecular Formula
C8H9ClO2S
SMILES
CC1=CC(=CC(=C1)S(=O)(=O)Cl)C
InChI
InChI=1S/C8H9ClO2S/c1-6-3-7(2)5-8(4-6)12(9,10)11/h3-5H,1-2H3
InChIKey
LSAGRAXLOLZVKO-UHFFFAOYSA-N
Compound name
3,5-dimethylbenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

435
Patents

204.00117 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.008446 136.3
[M+Na]+ 226.990388 147.6
[M-H]- 202.993894 141.3
[M+NH4]+ 222.034993 157.5
[M+K]+ 242.964328 143.4
[M+H-H2O]+ 186.998430 132.6
[M+HCOO]- 248.999371 150.6
[M+CH3COO]- 263.015021 181.0
[M+Na-2H]- 224.975836 140.7
[M]+ 204.00062142 141.6
[M]- 204.00171858 141.6
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