CID 125511556

4-(2-cyanoethyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C9H8ClNO2S
SMILES
C1=CC(=CC=C1CCC#N)S(=O)(=O)Cl
InChI
InChI=1S/C9H8ClNO2S/c10-14(12,13)9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKey
CAVXUPWSUXHFDV-UHFFFAOYSA-N
Compound name
4-(2-cyanoethyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.99643 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.003706 153.1
[M+Na]+ 251.985648 165.2
[M-H]- 227.989154 157.7
[M+NH4]+ 247.030253 171.1
[M+K]+ 267.959588 160.3
[M+H-H2O]+ 211.993690 142.3
[M+HCOO]- 273.994631 164.3
[M+CH3COO]- 288.010281 195.9
[M+Na-2H]- 249.971096 156.8
[M]+ 228.99588142 152.9
[M]- 228.99697858 152.9
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

No patent data available for this compound.