CID 367728

Nsc637665

Structural Information

Molecular Formula

C₁₂H₈N₂O

SMILES

C1=CNC2=CC=C3C(=O)C=CN=C3C2=C1

InChI

InChI=1S/C12H8N2O/c15-11-5-7-14-12-8-2-1-6-13-10(8)4-3-9(11)12/h1-7,13H

InChIKey

DTNQMIGCMBWBTR-UHFFFAOYSA-N

Compound name

7H-1,7-phenanthrolin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 78
Patents: 196.06366 Da
Monoisotopic Mass: 1.4
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]+	197.07094	138.1
[M+Na]+	219.05288	149.9
[M-H]-	195.05638	140.4
[M+NH4]+	214.09748	156.4
[M+K]+	235.02682	144.0
[M+H-H2O]+	179.06092	130.4
[M+HCOO]-	241.06186	159.0
[M+CH3COO]-	255.07751	151.5
[M+Na-2H]-	217.03833	150.3
[M]+	196.06311	138.7
[M]-	196.06421	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe