CID 501413

Chembl157169

Structural Information

Molecular Formula

C₁₈H₂₂N₂O₃

SMILES

CC(C)C1=C(N(C(=O)NC1=O)COCC=C)CC2=CC=CC=C2

InChI

InChI=1S/C18H22N2O3/c1-4-10-23-12-20-15(11-14-8-6-5-7-9-14)16(13(2)3)17(21)19-18(20)22/h4-9,13H,1,10-12H2,2-3H3,(H,19,21,22)

InChIKey

HUNSXUYILHLQJK-UHFFFAOYSA-N

Compound name

6-benzyl-5-propan-2-yl-1-(prop-2-enoxymethyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 314.16306 Da
Monoisotopic Mass: 2.9
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]+	315.17034	174.0
[M+Na]+	337.15228	182.4
[M-H]-	313.15578	176.9
[M+NH4]+	332.19688	185.4
[M+K]+	353.12622	176.7
[M+H-H2O]+	297.16032	164.7
[M+HCOO]-	359.16126	192.9
[M+CH3COO]-	373.17691	206.3
[M+Na-2H]-	335.13773	175.4
[M]+	314.16251	176.7
[M]-	314.16361	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe