CID 10401696

Chembl395522

Structural Information

Molecular Formula

C₁₈H₂₃NO₂

SMILES

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

InChI

InChI=1S/C18H23NO2/c1-6-15-13(5)19-18(20)16(7-2)17(15)21-14-9-11(3)8-12(4)10-14/h8-10H,6-7H2,1-5H3,(H,19,20)

InChIKey

AWMWITCMOUKEOM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 285.17288 Da
Monoisotopic Mass: 3.7
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]+	286.18016	167.3
[M+Na]+	308.16210	177.5
[M-H]-	284.16560	172.4
[M+NH4]+	303.20670	182.3
[M+K]+	324.13604	172.4
[M+H-H2O]+	268.17014	159.5
[M+HCOO]-	330.17108	188.0
[M+CH3COO]-	344.18673	204.6
[M+Na-2H]-	306.14755	168.5
[M]+	285.17233	171.0
[M]-	285.17343	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe