CID 21694350

2229463-03-8

Structural Information

Molecular Formula

C₉H₈ClNO₂S

SMILES

C1=CC=C(C(=C1)CCS(=O)(=O)Cl)C#N

InChI

InChI=1S/C9H8ClNO2S/c10-14(12,13)6-5-8-3-1-2-4-9(8)7-11/h1-4H,5-6H2

InChIKey

PTWPVICXMMZFRY-UHFFFAOYSA-N

Compound name

2-(2-cyanophenyl)ethanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 228.99643 Da
Monoisotopic Mass: 2.1
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

No literature data available for this compound.

Patent stripe

patents stripe