CID 39497

4-cyanobenzenesulfonyl chloride

Structural Information

Molecular Formula
C7H4ClNO2S
SMILES
C1=CC(=CC=C1C#N)S(=O)(=O)Cl
InChI
InChI=1S/C7H4ClNO2S/c8-12(10,11)7-3-1-6(5-9)2-4-7/h1-4H
InChIKey
DBMFYTQPPBBKHI-UHFFFAOYSA-N
Compound name
4-cyanobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3093
Patents

200.96513 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.97241 145.3
[M+Na]+ 223.95435 158.2
[M-H]- 199.95785 150.2
[M+NH4]+ 218.99895 164.3
[M+K]+ 239.92829 153.8
[M+H-H2O]+ 183.96239 134.9
[M+HCOO]- 245.96333 157.1
[M+CH3COO]- 259.97898 190.5
[M+Na-2H]- 221.93980 149.8
[M]+ 200.96458 144.4
[M]- 200.96568 144.4
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