CID 6764

Phanquinone

Structural Information

Molecular Formula

C₁₂H₆N₂O₂

SMILES

C1=CC2=C(C(=O)C(=O)C3=C2C=CC=N3)N=C1

InChI

InChI=1S/C12H6N2O2/c15-11-9-7(3-1-5-13-9)8-4-2-6-14-10(8)12(11)16/h1-6H

InChIKey

VLPADTBFADIFKG-UHFFFAOYSA-N

Compound name

4,7-phenanthroline-5,6-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 23
References: 801
Patents: 210.04292 Da
Monoisotopic Mass: 1.1
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]+	211.05020	142.9
[M+Na]+	233.03214	159.2
[M+NH4]+	228.07674	151.9
[M+K]+	249.00608	151.4
[M-H]-	209.03564	145.4
[M+Na-2H]-	231.01759	150.3
[M]+	210.04237	146.0
[M]-	210.04347	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe