CID 395840

Nsc700843

Structural Information

Molecular Formula

C₉H₅Cl₂NO₄S

SMILES

C1=C(C=NC2=C1C(=CC(=C2O)Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C9H5Cl2NO4S/c10-4-1-5-7(17(14,15)16)2-6(11)9(13)8(5)12-3-4/h1-3,13H,(H,14,15,16)

InChIKey

ZKCYFBCVFMARLP-UHFFFAOYSA-N

Compound name

3,7-dichloro-8-hydroxyquinoline-5-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 292.93164 Da
Monoisotopic Mass: 1.8
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]+	293.93892	151.4
[M+Na]+	315.92086	164.0
[M-H]-	291.92436	153.2
[M+NH4]+	310.96546	167.8
[M+K]+	331.89480	157.9
[M+H-H2O]+	275.92890	148.3
[M+HCOO]-	337.92984	156.5
[M+CH3COO]-	351.94549	190.6
[M+Na-2H]-	313.90631	156.6
[M]+	292.93109	157.6
[M]-	292.93219	157.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.