CID 3371655

105627-79-0

Structural Information

Molecular Formula

C₉H₆ClNO₂S

SMILES

C1=CC2=C(C=CN=C2)C(=C1)S(=O)(=O)Cl

InChI

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

InChIKey

WHIDHHUCCTYJKA-UHFFFAOYSA-N

Compound name

isoquinoline-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 572
Patents: 226.98077 Da
Monoisotopic Mass: 2.1
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]+	227.98805	143.6
[M+Na]+	249.96999	158.8
[M+NH4]+	245.01459	153.0
[M+K]+	265.94393	149.6
[M-H]-	225.97349	145.6
[M+Na-2H]-	247.95544	151.3
[M]+	226.98022	147.3
[M]-	226.98132	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe