CID 22674176

166337-57-1

Structural Information

Molecular Formula

C₆H₆ClNO₂S

SMILES

CC1=CC(=CN=C1)S(=O)(=O)Cl

InChI

InChI=1S/C6H6ClNO2S/c1-5-2-6(4-8-3-5)11(7,9)10/h2-4H,1H3

InChIKey

MSJZQOHFAWAQMR-UHFFFAOYSA-N

Compound name

5-methylpyridine-3-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 190.98077 Da
Monoisotopic Mass: 1.2
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	132.6
[M+Na]+	213.96999	143.8
[M-H]-	189.97349	136.0
[M+NH4]+	209.01459	152.6
[M+K]+	229.94393	140.0
[M+H-H2O]+	173.97803	127.9
[M+HCOO]-	235.97897	146.2
[M+CH3COO]-	249.99462	176.4
[M+Na-2H]-	211.95544	138.4
[M]+	190.98022	137.1
[M]-	190.98132	137.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe