CID 135418832

4891-69-4

Structural Information

Molecular Formula

C₁₀H₈N₂O

SMILES

C1=CC=C(C=C1)C2=CC(=O)NC=N2

InChI

InChI=1S/C10H8N2O/c13-10-6-9(11-7-12-10)8-4-2-1-3-5-8/h1-7H,(H,11,12,13)

InChIKey

OATNBMJACLEOTB-UHFFFAOYSA-N

Compound name

4-phenyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 172.06366 Da
Monoisotopic Mass: 0.9
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]+	173.07094	134.7
[M+Na]+	195.05288	150.4
[M+NH4]+	190.09748	143.1
[M+K]+	211.02682	143.0
[M-H]-	171.05638	138.0
[M+Na-2H]-	193.03833	145.2
[M]+	172.06311	137.9
[M]-	172.06421	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe