CID 10125107

Naphthalene-1,2,4-trione

Structural Information

Molecular Formula

C₁₀H₆O₃

SMILES

C1C(=O)C2=CC=CC=C2C(=O)C1=O

InChI

InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-4H,5H2

InChIKey

SLJWCCMDGTZEGQ-UHFFFAOYSA-N

Compound name

naphthalene-1,2,4-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 277
References: 4121
Patents: 174.0317 Da
Monoisotopic Mass: 0.9
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]+	175.038976	129.2
[M+Na]+	197.020918	139.2
[M-H]-	173.024424	134.4
[M+NH4]+	192.065523	150.9
[M+K]+	212.994858	136.6
[M+H-H2O]+	157.028960	124.0
[M+HCOO]-	219.029901	151.8
[M+CH3COO]-	233.045551	179.5
[M+Na-2H]-	195.006366	136.5
[M]+	174.03115142	128.9
[M]-	174.03224858	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe