CID 25258326

3-chloroisoquinoline-5-sulfonyl chloride

Structural Information

Molecular Formula

C₉H₅Cl₂NO₂S

SMILES

C1=CC2=CN=C(C=C2C(=C1)S(=O)(=O)Cl)Cl

InChI

InChI=1S/C9H5Cl2NO2S/c10-9-4-7-6(5-12-9)2-1-3-8(7)15(11,13)14/h1-5H

InChIKey

WAPHERBGYAQREJ-UHFFFAOYSA-N

Compound name

3-chloroisoquinoline-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 260.9418 Da
Monoisotopic Mass: 3.1
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]+	261.94908	151.3
[M+Na]+	283.93102	167.2
[M+NH4]+	278.97562	160.7
[M+K]+	299.90496	157.5
[M-H]-	259.93452	153.1
[M+Na-2H]-	281.91647	158.5
[M]+	260.94125	155.4
[M]-	260.94235	155.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.