CID 3789553

683812-81-9

Structural Information

Molecular Formula

C₆H₆ClNO₂S

SMILES

C1=CN=CC=C1CS(=O)(=O)Cl

InChI

InChI=1S/C6H6ClNO2S/c7-11(9,10)5-6-1-3-8-4-2-6/h1-4H,5H2

InChIKey

GSXAZLRAMNDMDB-UHFFFAOYSA-N

Compound name

pyridin-4-ylmethanesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 95
Patents: 190.98077 Da
Monoisotopic Mass: 0.8
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]+	191.98805	133.2
[M+Na]+	213.96999	143.6
[M-H]-	189.97349	136.2
[M+NH4]+	209.01459	152.9
[M+K]+	229.94393	139.7
[M+H-H2O]+	173.97803	128.3
[M+HCOO]-	235.97897	146.9
[M+CH3COO]-	249.99462	175.3
[M+Na-2H]-	211.95544	139.7
[M]+	190.98022	137.3
[M]-	190.98132	137.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe