CID 492059

Chembl140329

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₃

SMILES

CCCCOC1=NC(=CC(=O)N1C)CC2CCCO2

InChI

InChI=1S/C14H22N2O3/c1-3-4-7-19-14-15-11(10-13(17)16(14)2)9-12-6-5-8-18-12/h10,12H,3-9H2,1-2H3

InChIKey

NSLXZLFCBTYUMN-UHFFFAOYSA-N

Compound name

2-butoxy-3-methyl-6-(oxolan-2-ylmethyl)pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.16306 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]+	267.17034	161.8
[M+Na]+	289.15228	169.2
[M-H]-	265.15578	166.1
[M+NH4]+	284.19688	176.3
[M+K]+	305.12622	167.5
[M+H-H2O]+	249.16032	153.3
[M+HCOO]-	311.16126	181.2
[M+CH3COO]-	325.17691	196.8
[M+Na-2H]-	287.13773	163.7
[M]+	266.16251	165.1
[M]-	266.16361	165.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.