CID 3083585

Naphthalene-1,4,5-triol

Structural Information

Molecular Formula

C₁₀H₈O₃

SMILES

C1=CC2=C(C=CC(=C2C(=C1)O)O)O

InChI

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

InChIKey

NHEVNUARLCWEED-UHFFFAOYSA-N

Compound name

naphthalene-1,4,5-triol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 239
Patents: 176.04735 Da
Monoisotopic Mass: 2.0
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