CID 492061

Chembl417579

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₃

SMILES

CC1(C(O1)C2=CC(=O)N(C(=O)N2C)C)C3=CC=CC=C3

InChI

InChI=1S/C15H16N2O3/c1-15(10-7-5-4-6-8-10)13(20-15)11-9-12(18)17(3)14(19)16(11)2/h4-9,13H,1-3H3

InChIKey

FPAOPBWIOBHKCD-UHFFFAOYSA-N

Compound name

1,3-dimethyl-6-(3-methyl-3-phenyloxiran-2-yl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 272.1161 Da
Monoisotopic Mass: 0.6
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]+	273.123376	166.2
[M+Na]+	295.105318	179.9
[M-H]-	271.108824	176.1
[M+NH4]+	290.149923	176.5
[M+K]+	311.079258	176.8
[M+H-H2O]+	255.113360	157.7
[M+HCOO]-	317.114301	187.6
[M+CH3COO]-	331.129951	201.7
[M+Na-2H]-	293.090766	171.5
[M]+	272.11555142	173.3
[M]-	272.11664858	173.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.