CID 474596

Chembl561784

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₃

SMILES

CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CC3CC=CC3)C(C)C)C

InChI

InChI=1S/C21H26N2O3/c1-13(2)18-19(24)22-21(25)23(12-16-7-5-6-8-16)20(18)26-17-10-14(3)9-15(4)11-17/h5-6,9-11,13,16H,7-8,12H2,1-4H3,(H,22,24,25)

InChIKey

RENOJQSPEKBDDG-UHFFFAOYSA-N

Compound name

1-(cyclopent-3-en-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 354.19434 Da
Monoisotopic Mass: 4.2
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]+	355.201616	185.2
[M+Na]+	377.183558	193.8
[M-H]-	353.187064	191.9
[M+NH4]+	372.228163	196.9
[M+K]+	393.157498	188.0
[M+H-H2O]+	337.191600	175.9
[M+HCOO]-	399.192541	203.6
[M+CH3COO]-	413.208191	214.7
[M+Na-2H]-	375.169006	182.4
[M]+	354.19379142	187.2
[M]-	354.19488858	187.2

Literature stripe

literature stripe

Patent stripe

patents stripe