CID 71314751

8-chloro-5-isoquinolinesulfonyl chloride

Structural Information

Molecular Formula

C₉H₅Cl₂NO₂S

SMILES

C1=CC(=C2C=NC=CC2=C1S(=O)(=O)Cl)Cl

InChI

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

InChIKey

GSPFRFWBDZCXBV-UHFFFAOYSA-N

Compound name

8-chloroisoquinoline-5-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 260.9418 Da
Monoisotopic Mass: 2.8
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]+	261.949076	146.8
[M+Na]+	283.931018	159.2
[M-H]-	259.934524	150.6
[M+NH4]+	278.975623	165.5
[M+K]+	299.904958	153.4
[M+H-H2O]+	243.939060	142.6
[M+HCOO]-	305.940001	154.4
[M+CH3COO]-	319.955651	188.7
[M+Na-2H]-	281.916466	153.4
[M]+	260.94125142	152.9
[M]-	260.94234858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.