CID 10469054

Chembl234283

Structural Information

Molecular Formula

C₁₈H₂₁NO₂

SMILES

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

InChI

InChI=1S/C18H21NO2/c1-6-15-13(5)19-18(20)16(7-2)17(15)21-14-9-11(3)8-12(4)10-14/h7-10H,2,6H2,1,3-5H3,(H,19,20)

InChIKey

BDFLYDFJTMJIBC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 283.15723 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]+	284.16451	165.8
[M+Na]+	306.14645	176.3
[M-H]-	282.14995	170.9
[M+NH4]+	301.19105	180.8
[M+K]+	322.12039	170.5
[M+H-H2O]+	266.15449	158.1
[M+HCOO]-	328.15543	186.7
[M+CH3COO]-	342.17108	203.8
[M+Na-2H]-	304.13190	167.0
[M]+	283.15668	168.8
[M]-	283.15778	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe