CID 83323

Naphthalene-1,2,4-triol

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C1=CC=C2C(=C1)C(=CC(=C2O)O)O

InChI

InChI=1S/C10H8O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11-13H

InChIKey

ZRJPJJSLXARURS-UHFFFAOYSA-N

Compound name

naphthalene-1,2,4-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 196
Patents: 176.04735 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]+	177.054626	132.5
[M+Na]+	199.036568	142.4
[M-H]-	175.040074	134.2
[M+NH4]+	194.081173	152.4
[M+K]+	215.010508	138.5
[M+H-H2O]+	159.044610	127.8
[M+HCOO]-	221.045551	152.8
[M+CH3COO]-	235.061201	173.9
[M+Na-2H]-	197.022016	140.1
[M]+	176.04680142	131.6
[M]-	176.04789858	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe