CID 329237

3-[(4-chlorophenyl)sulfonyl]propanenitrile

Structural Information

Molecular Formula

C₉H₈ClNO₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)CCC#N)Cl

InChI

InChI=1S/C9H8ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h2-5H,1,7H2

InChIKey

KNJUCPMNNQIKGG-UHFFFAOYSA-N

Compound name

3-(4-chlorophenyl)sulfonylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 16
Patents: 228.99643 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	230.00371	142.7
[M+Na]+	251.98565	154.9
[M+NH4]+	247.03025	147.6
[M+K]+	267.95959	144.2
[M-H]-	227.98915	136.8
[M+Na-2H]-	249.97110	146.6
[M]+	228.99588	142.7
[M]-	228.99698	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe