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

150
Patents

204.00117 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.00845 140.9
[M+Na]+ 226.99039 154.8
[M+NH4]+ 222.03499 149.9
[M+K]+ 242.96433 146.4
[M-H]- 202.99389 142.5
[M+Na-2H]- 224.97584 147.2
[M]+ 204.00062 144.2
[M]- 204.00172 144.2
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