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

6
Annotation Hits: 23
References: 878
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]+	211.050196	141.7
[M+Na]+	233.032138	152.9
[M-H]-	209.035644	145.0
[M+NH4]+	228.076743	160.0
[M+K]+	249.006078	148.4
[M+H-H2O]+	193.040180	133.6
[M+HCOO]-	255.041121	161.6
[M+CH3COO]-	269.056771	155.0
[M+Na-2H]-	231.017586	151.6
[M]+	210.04237142	142.3
[M]-	210.04346858	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe