CID 135419004

Maybridge3_007067

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₂

SMILES

CC1=CC=C(C=C1)OC2=C(N=C(NC2=O)C)C

InChI

InChI=1S/C13H14N2O2/c1-8-4-6-11(7-5-8)17-12-9(2)14-10(3)15-13(12)16/h4-7H,1-3H3,(H,14,15,16)

InChIKey

HMZSAPINSHBUFQ-UHFFFAOYSA-N

Compound name

2,4-dimethyl-5-(4-methylphenoxy)-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 230.10553 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]+	231.112806	150.6
[M+Na]+	253.094748	161.2
[M-H]-	229.098254	154.4
[M+NH4]+	248.139353	165.9
[M+K]+	269.068688	156.8
[M+H-H2O]+	213.102790	142.4
[M+HCOO]-	275.103731	171.7
[M+CH3COO]-	289.119381	189.8
[M+Na-2H]-	251.080196	155.9
[M]+	230.10498142	152.2
[M]-	230.10607858	152.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.