CID 9971862

Chembl234285

Structural Information

Molecular Formula

C₁₉H₂₃NO₂

SMILES

CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C3CC3)C

InChI

InChI=1S/C19H23NO2/c1-5-16-13(4)20-19(21)17(14-6-7-14)18(16)22-15-9-11(2)8-12(3)10-15/h8-10,14H,5-7H2,1-4H3,(H,20,21)

InChIKey

BLDVIGZCWQVZTB-UHFFFAOYSA-N

Compound name

3-cyclopropyl-4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-1H-pyridin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 297.17288 Da
Monoisotopic Mass: 3.8
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	169.6
[M+Na]+	320.162098	180.9
[M-H]-	296.165604	178.2
[M+NH4]+	315.206703	179.3
[M+K]+	336.136038	174.5
[M+H-H2O]+	280.170140	161.4
[M+HCOO]-	342.171081	190.6
[M+CH3COO]-	356.186731	208.3
[M+Na-2H]-	318.147546	170.7
[M]+	297.17233142	174.6
[M]-	297.17342858	174.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.