CID 135465384

Chembl80283

Structural Information

Molecular Formula

C₁₃H₁₃N₃O

SMILES

C=CCC1=C(N=C(NC1=O)N)C2=CC=CC=C2

InChI

InChI=1S/C13H13N3O/c1-2-6-10-11(9-7-4-3-5-8-9)15-13(14)16-12(10)17/h2-5,7-8H,1,6H2,(H3,14,15,16,17)

InChIKey

UGAOOSHDWLHJGJ-UHFFFAOYSA-N

Compound name

2-amino-4-phenyl-5-prop-2-enyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 227.10587 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]+	228.113146	151.4
[M+Na]+	250.095088	160.6
[M-H]-	226.098594	154.2
[M+NH4]+	245.139693	165.8
[M+K]+	266.069028	154.4
[M+H-H2O]+	210.103130	143.0
[M+HCOO]-	272.104071	172.9
[M+CH3COO]-	286.119721	190.1
[M+Na-2H]-	248.080536	156.8
[M]+	227.10532142	148.8
[M]-	227.10641858	148.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.