CID 16728067

Chembl233672

Structural Information

Molecular Formula

C₁₉H₂₃NO₂

SMILES

CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)/C=C/C)C

InChI

InChI=1S/C19H23NO2/c1-6-8-17-18(16(7-2)14(5)20-19(17)21)22-15-10-12(3)9-13(4)11-15/h6,8-11H,7H2,1-5H3,(H,20,21)/b8-6+

InChIKey

KJZOSOXNSVBQJZ-SOFGYWHQSA-N

Compound name

4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-[(E)-prop-1-enyl]-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 297.17288 Da
Monoisotopic Mass: 3.9
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]+	298.180156	170.6
[M+Na]+	320.162098	180.8
[M-H]-	296.165604	175.7
[M+NH4]+	315.206703	185.2
[M+K]+	336.136038	174.8
[M+H-H2O]+	280.170140	162.8
[M+HCOO]-	342.171081	191.3
[M+CH3COO]-	356.186731	206.1
[M+Na-2H]-	318.147546	171.4
[M]+	297.17233142	174.0
[M]-	297.17342858	174.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.