CID 3689743

3,4-dimethylbenzenesulfonyl chloride

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

184
Patents

204.00117 Da
Monoisotopic Mass

3.2
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

literature stripe

Patent stripe

patents stripe