CID 301371

5-chloro-8-hydroxynaphthalene-1,4-dione

Structural Information

Molecular Formula

C₁₀H₅ClO₃

SMILES

C1=CC(=C2C(=O)C=CC(=O)C2=C1O)Cl

InChI

InChI=1S/C10H5ClO3/c11-5-1-2-7(13)10-8(14)4-3-6(12)9(5)10/h1-4,13H

InChIKey

GJLFRAOUTIXEIN-UHFFFAOYSA-N

Compound name

5-chloro-8-hydroxynaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 207.99272 Da
Monoisotopic Mass: 2.3
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]+	208.999996	135.8
[M+Na]+	230.981938	147.8
[M-H]-	206.985444	140.1
[M+NH4]+	226.026543	156.7
[M+K]+	246.955878	142.9
[M+H-H2O]+	190.989980	131.8
[M+HCOO]-	252.990921	153.5
[M+CH3COO]-	267.006571	182.5
[M+Na-2H]-	228.967386	142.3
[M]+	207.99217142	138.2
[M]-	207.99326858	138.2

Literature stripe

literature stripe

Patent stripe

patents stripe