CID 16728065

Chembl388864

Structural Information

Molecular Formula
C19H23NO3
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)/C=C/CO)C
InChI
InChI=1S/C19H23NO3/c1-5-16-14(4)20-19(22)17(7-6-8-21)18(16)23-15-10-12(2)9-13(3)11-15/h6-7,9-11,21H,5,8H2,1-4H3,(H,20,22)/b7-6+
InChIKey
LKWDZYJFMDOAAM-VOTSOKGWSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-3-hydroxyprop-1-enyl]-6-methyl-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.1678 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 174.8
[M+Na]+ 336.15702 184.4
[M-H]- 312.16052 178.4
[M+NH4]+ 331.20162 187.9
[M+K]+ 352.13096 178.2
[M+H-H2O]+ 296.16506 167.0
[M+HCOO]- 358.16600 194.1
[M+CH3COO]- 372.18165 205.9
[M+Na-2H]- 334.14247 175.0
[M]+ 313.16725 177.7
[M]- 313.16835 177.7
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.