CID 6438229

1012-71-1

Structural Information

Molecular Formula

C₉H₆ClNO₂S

SMILES

C1=CC(=CC=C1S(=O)(=O)/C=C/C#N)Cl

InChI

InChI=1S/C9H6ClNO2S/c10-8-2-4-9(5-3-8)14(12,13)7-1-6-11/h1-5,7H/b7-1+

InChIKey

PMXNFHBBEHWDAK-LREOWRDNSA-N

Compound name

(E)-3-(4-chlorophenyl)sulfonylprop-2-enenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 226.98077 Da
Monoisotopic Mass: 1.6
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]+	227.988046	153.9
[M+Na]+	249.969988	166.4
[M-H]-	225.973494	158.6
[M+NH4]+	245.014593	171.9
[M+K]+	265.943928	160.9
[M+H-H2O]+	209.978030	143.2
[M+HCOO]-	271.978971	165.3
[M+CH3COO]-	285.994621	194.5
[M+Na-2H]-	247.955436	157.4
[M]+	226.98022142	152.9
[M]-	226.98131858	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe