CID 135465387

Chembl421514

Structural Information

Molecular Formula

C₁₄H₁₇N₃O₂

SMILES

CCOCCC1=C(N=C(NC1=O)N)C2=CC=CC=C2

InChI

InChI=1S/C14H17N3O2/c1-2-19-9-8-11-12(10-6-4-3-5-7-10)16-14(15)17-13(11)18/h3-7H,2,8-9H2,1H3,(H3,15,16,17,18)

InChIKey

HOUMGFXXFHYYFX-UHFFFAOYSA-N

Compound name

2-amino-5-(2-ethoxyethyl)-4-phenyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 259.13208 Da
Monoisotopic Mass: 0.8
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]+	260.13936	159.8
[M+Na]+	282.12130	168.1
[M-H]-	258.12480	162.4
[M+NH4]+	277.16590	172.9
[M+K]+	298.09524	162.9
[M+H-H2O]+	242.12934	150.8
[M+HCOO]-	304.13028	181.0
[M+CH3COO]-	318.14593	196.1
[M+Na-2H]-	280.10675	164.7
[M]+	259.13153	159.7
[M]-	259.13263	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe