CID 395838

Nsc700841

Structural Information

Molecular Formula

C₉H₆ClNO₄S

SMILES

C1=CC(=C2C=C(C=NC2=C1O)Cl)S(=O)(=O)O

InChI

InChI=1S/C9H6ClNO4S/c10-5-3-6-8(16(13,14)15)2-1-7(12)9(6)11-4-5/h1-4,12H,(H,13,14,15)

InChIKey

AXISMUCPBSDGRD-UHFFFAOYSA-N

Compound name

3-chloro-8-hydroxyquinoline-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.9706 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]+	259.97788	147.3
[M+Na]+	281.95982	159.1
[M-H]-	257.96332	149.2
[M+NH4]+	277.00442	164.4
[M+K]+	297.93376	153.7
[M+H-H2O]+	241.96786	143.2
[M+HCOO]-	303.96880	157.4
[M+CH3COO]-	317.98445	184.7
[M+Na-2H]-	279.94527	153.8
[M]+	258.97005	152.2
[M]-	258.97115	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.