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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.18016 170.6
[M+Na]+ 320.16210 180.8
[M-H]- 296.16560 175.7
[M+NH4]+ 315.20670 185.2
[M+K]+ 336.13604 174.8
[M+H-H2O]+ 280.17014 162.8
[M+HCOO]- 342.17108 191.3
[M+CH3COO]- 356.18673 206.1
[M+Na-2H]- 318.14755 171.4
[M]+ 297.17233 174.0
[M]- 297.17343 174.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.