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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.15941 176.6
[M+Na]+ 346.14135 187.1
[M-H]- 322.14485 185.9
[M+NH4]+ 341.18595 190.0
[M+K]+ 362.11529 182.6
[M+H-H2O]+ 306.14939 168.3
[M+HCOO]- 368.15033 198.1
[M+CH3COO]- 382.16598 208.6
[M+Na-2H]- 344.12680 177.0
[M]+ 323.15158 181.2
[M]- 323.15268 181.2
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.