CID 3062163

Brn 4676254

Structural Information

Molecular Formula

C₁₂H₁₂N₂O

SMILES

CC1=CC=CC=C1N2C(=NC=CC2=O)C

InChI

InChI=1S/C12H12N2O/c1-9-5-3-4-6-11(9)14-10(2)13-8-7-12(14)15/h3-8H,1-2H3

InChIKey

IHYXRIZYJBBXLZ-UHFFFAOYSA-N

Compound name

2-methyl-3-(2-methylphenyl)pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 200.09496 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]+	201.10224	142.0
[M+Na]+	223.08418	152.7
[M-H]-	199.08768	146.9
[M+NH4]+	218.12878	159.0
[M+K]+	239.05812	148.8
[M+H-H2O]+	183.09222	133.8
[M+HCOO]-	245.09316	164.8
[M+CH3COO]-	259.10881	186.1
[M+Na-2H]-	221.06963	149.1
[M]+	200.09441	143.3
[M]-	200.09551	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe