CID 260511

43083-13-2

Structural Information

Molecular Formula

C₁₂H₈N₂O

SMILES

C1=CC=C(C=C1)C2=CC=C(C(=O)N2)C#N

InChI

InChI=1S/C12H8N2O/c13-8-10-6-7-11(14-12(10)15)9-4-2-1-3-5-9/h1-7H,(H,14,15)

InChIKey

KTUZHAVCKLQHCN-UHFFFAOYSA-N

Compound name

2-oxo-6-phenyl-1H-pyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 37
Patents: 196.06366 Da
Monoisotopic Mass: 1.8
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	144.8
[M+Na]+	219.05288	156.0
[M-H]-	195.05638	148.0
[M+NH4]+	214.09748	160.1
[M+K]+	235.02682	149.9
[M+H-H2O]+	179.06092	130.9
[M+HCOO]-	241.06186	163.6
[M+CH3COO]-	255.07751	156.2
[M+Na-2H]-	217.03833	151.0
[M]+	196.06311	138.1
[M]-	196.06421	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe