CID 3477013

5,6-dinitroacenaphthoquinone

Structural Information

Molecular Formula

C₁₂H₄N₂O₆

SMILES

C1=CC(=C2C(=CC=C3C2=C1C(=O)C3=O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C12H4N2O6/c15-11-5-1-3-7(13(17)18)10-8(14(19)20)4-2-6(9(5)10)12(11)16/h1-4H

InChIKey

HKNXJYVCBQHLBT-UHFFFAOYSA-N

Compound name

5,6-dinitroacenaphthylene-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 272.00693 Da
Monoisotopic Mass: 1.9
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]+	273.01421	155.3
[M+Na]+	294.99615	163.0
[M-H]-	270.99965	160.8
[M+NH4]+	290.04075	173.1
[M+K]+	310.97009	152.3
[M+H-H2O]+	255.00419	158.3
[M+HCOO]-	317.00513	179.1
[M+CH3COO]-	331.02078	188.8
[M+Na-2H]-	292.98160	164.8
[M]+	272.00638	155.1
[M]-	272.00748	155.1

Literature stripe

literature stripe

Patent stripe

patents stripe