CID 8530

1,4-naphthoquinone

Structural Information

Molecular Formula

C₁₀H₆O₂

SMILES

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

InChI

InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

InChIKey

FRASJONUBLZVQX-UHFFFAOYSA-N

Compound name

naphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

10
Annotation Hits: 865
References: 95853
Patents: 158.03677 Da
Monoisotopic Mass: 1.7
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]+	159.044046	126.5
[M+Na]+	181.025988	136.4
[M-H]-	157.029494	131.8
[M+NH4]+	176.070593	148.8
[M+K]+	196.999928	133.6
[M+H-H2O]+	141.034030	121.2
[M+HCOO]-	203.034971	150.2
[M+CH3COO]-	217.050621	176.7
[M+Na-2H]-	179.011436	135.4
[M]+	158.03622142	126.5
[M]-	158.03731858	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe