CID 55279256

2-cyano-4-methylbenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₈H₆ClNO₂S

SMILES

CC1=CC(=C(C=C1)S(=O)(=O)Cl)C#N

InChI

InChI=1S/C8H6ClNO2S/c1-6-2-3-8(13(9,11)12)7(4-6)5-10/h2-4H,1H3

InChIKey

QBINCWCUKSGTNZ-UHFFFAOYSA-N

Compound name

2-cyano-4-methylbenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 214.98077 Da
Monoisotopic Mass: 2.0
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	137.9
[M+Na]+	237.96999	150.6
[M+NH4]+	233.01459	143.0
[M+K]+	253.94393	140.3
[M-H]-	213.97349	132.1
[M+Na-2H]-	235.95544	141.9
[M]+	214.98022	138.0
[M]-	214.98132	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe