CID 135483738

6-benzyl-2-methoxypyrimidin-4-one

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂

SMILES

COC1=NC(=CC(=O)N1)CC2=CC=CC=C2

InChI

InChI=1S/C12H12N2O2/c1-16-12-13-10(8-11(15)14-12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,14,15)

InChIKey

XIEWHXKGCLBFSI-UHFFFAOYSA-N

Compound name

4-benzyl-2-methoxy-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 216.08987 Da
Monoisotopic Mass: 1.6
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]+	217.097146	146.1
[M+Na]+	239.079088	155.3
[M-H]-	215.082594	149.2
[M+NH4]+	234.123693	161.3
[M+K]+	255.053028	150.9
[M+H-H2O]+	199.087130	137.6
[M+HCOO]-	261.088071	167.6
[M+CH3COO]-	275.103721	184.4
[M+Na-2H]-	237.064536	153.4
[M]+	216.08932142	146.5
[M]-	216.09041858	146.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.