CID 16728032

Chembl225724

Structural Information

Molecular Formula

C₁₄H₈N₂O

SMILES

C1=CC=C2C(=C1)C3=C(C=CC(=C3)C#N)NC2=O

InChI

InChI=1S/C14H8N2O/c15-8-9-5-6-13-12(7-9)10-3-1-2-4-11(10)14(17)16-13/h1-7H,(H,16,17)

InChIKey

DLSJMLATZDIQAM-UHFFFAOYSA-N

Compound name

6-oxo-5H-phenanthridine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 220.06366 Da
Monoisotopic Mass: 2.2
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]+	221.07094	152.4
[M+Na]+	243.05288	166.3
[M-H]-	219.05638	154.8
[M+NH4]+	238.09748	169.1
[M+K]+	259.02682	157.3
[M+H-H2O]+	203.06092	139.0
[M+HCOO]-	265.06186	170.1
[M+CH3COO]-	279.07751	163.8
[M+Na-2H]-	241.03833	161.0
[M]+	220.06311	147.9
[M]-	220.06421	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe