CID 23458114

4-(cyanomethyl)benzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₈H₆ClNO₂S

SMILES

C1=CC(=CC=C1CC#N)S(=O)(=O)Cl

InChI

InChI=1S/C8H6ClNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

InChIKey

SNDFTKIOAMPBSQ-UHFFFAOYSA-N

Compound name

4-(cyanomethyl)benzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 214.98077 Da
Monoisotopic Mass: 1.9
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]+	215.98805	138.8
[M+Na]+	237.96999	151.2
[M+NH4]+	233.01459	143.8
[M+K]+	253.94393	140.6
[M-H]-	213.97349	132.9
[M+Na-2H]-	235.95544	142.9
[M]+	214.98022	138.8
[M]-	214.98132	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe