CID 492058

Chembl342257

Structural Information

Molecular Formula

C₁₃H₂₀N₂O₃

SMILES

CCCOC1=NC(=CC(=O)N1C)CC2CCCO2

InChI

InChI=1S/C13H20N2O3/c1-3-6-18-13-14-10(9-12(16)15(13)2)8-11-5-4-7-17-11/h9,11H,3-8H2,1-2H3

InChIKey

HOVXYZQLPDPBCM-UHFFFAOYSA-N

Compound name

3-methyl-6-(oxolan-2-ylmethyl)-2-propoxypyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 252.1474 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]+	253.15468	157.2
[M+Na]+	275.13662	165.0
[M-H]-	251.14012	161.7
[M+NH4]+	270.18122	172.3
[M+K]+	291.11056	163.6
[M+H-H2O]+	235.14466	148.9
[M+HCOO]-	297.14560	177.0
[M+CH3COO]-	311.16125	193.8
[M+Na-2H]-	273.12207	159.7
[M]+	252.14685	160.2
[M]-	252.14795	160.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.