CID 62385930

2-(oxan-4-yl)-3,4-dihydropyrimidin-4-one

Structural Information

Molecular Formula

C₉H₁₂N₂O₂

SMILES

C1COCCC1C2=NC=CC(=O)N2

InChI

InChI=1S/C9H12N2O2/c12-8-1-4-10-9(11-8)7-2-5-13-6-3-7/h1,4,7H,2-3,5-6H2,(H,10,11,12)

InChIKey

IDLFCFXMSRPZSX-UHFFFAOYSA-N

Compound name

2-(oxan-4-yl)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 180.08987 Da
Monoisotopic Mass: -0.4
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]+	181.09715	137.4
[M+Na]+	203.07909	144.0
[M-H]-	179.08259	140.2
[M+NH4]+	198.12369	152.2
[M+K]+	219.05303	142.0
[M+H-H2O]+	163.08713	129.2
[M+HCOO]-	225.08807	154.7
[M+CH3COO]-	239.10372	149.2
[M+Na-2H]-	201.06454	144.7
[M]+	180.08932	132.7
[M]-	180.09042	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe