CID 2778425

175137-57-2

Structural Information

Molecular Formula

C₉H₈ClNO₂S

SMILES

C1=CC(=CC=C1CS(=O)(=O)CC#N)Cl

InChI

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

InChIKey

FEOYOHMXFJDACL-UHFFFAOYSA-N

Compound name

2-[(4-chlorophenyl)methylsulfonyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
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]+	230.003706	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

Literature stripe

literature stripe

Patent stripe

patents stripe