CID 4206949

21121-54-0

Structural Information

Molecular Formula

C₉H₅Cl₂NO₂S

SMILES

C1=CC2=C(C=CC(=C2N=C1)S(=O)(=O)Cl)Cl

InChI

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

InChIKey

AGMXPLMVUMLWLA-UHFFFAOYSA-N

Compound name

5-chloroquinoline-8-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 260.9418 Da
Monoisotopic Mass: 3.3
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	146.8
[M+Na]+	283.93102	159.2
[M-H]-	259.93452	150.6
[M+NH4]+	278.97562	165.5
[M+K]+	299.90496	153.4
[M+H-H2O]+	243.93906	142.6
[M+HCOO]-	305.94000	154.4
[M+CH3COO]-	319.95565	188.7
[M+Na-2H]-	281.91647	153.4
[M]+	260.94125	152.9
[M]-	260.94235	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe