CID 16728057

Chembl395521

Structural Information

Molecular Formula

C₂₀H₂₁NO₃

SMILES

CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C3=CC=CO3)C

InChI

InChI=1S/C20H21NO3/c1-5-16-14(4)21-20(22)18(17-7-6-8-23-17)19(16)24-15-10-12(2)9-13(3)11-15/h6-11H,5H2,1-4H3,(H,21,22)

InChIKey

MMRZAZBOOKDQNE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 323.15213 Da
Monoisotopic Mass: 3.6
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]+	324.159406	176.6
[M+Na]+	346.141348	187.1
[M-H]-	322.144854	185.9
[M+NH4]+	341.185953	190.0
[M+K]+	362.115288	182.6
[M+H-H2O]+	306.149390	168.3
[M+HCOO]-	368.150331	198.1
[M+CH3COO]-	382.165981	208.6
[M+Na-2H]-	344.126796	177.0
[M]+	323.15158142	181.2
[M]-	323.15267858	181.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.