CID 483488

Chembl557435

Structural Information

Molecular Formula

C₁₉H₂₀N₂O₃

SMILES

CCC1=C(N(C(=O)NC1=O)CC2CC=CC2)C(=O)C3=CC=CC=C3

InChI

InChI=1S/C19H20N2O3/c1-2-15-16(17(22)14-10-4-3-5-11-14)21(19(24)20-18(15)23)12-13-8-6-7-9-13/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,20,23,24)

InChIKey

VIRIOIXYBWKNHO-UHFFFAOYSA-N

Compound name

6-benzoyl-1-(cyclopent-3-en-1-ylmethyl)-5-ethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 324.1474 Da
Monoisotopic Mass: 3.0
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]+	325.154676	175.5
[M+Na]+	347.136618	183.5
[M-H]-	323.140124	181.8
[M+NH4]+	342.181223	187.8
[M+K]+	363.110558	177.5
[M+H-H2O]+	307.144660	166.1
[M+HCOO]-	369.145601	194.8
[M+CH3COO]-	383.161251	205.5
[M+Na-2H]-	345.122066	175.1
[M]+	324.14685142	175.3
[M]-	324.14794858	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe