CID 16728062

Chembl388641

Structural Information

Molecular Formula
C19H23NO4
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)C(=O)OCC)C
InChI
InChI=1S/C19H23NO4/c1-6-15-13(5)20-18(21)16(19(22)23-7-2)17(15)24-14-9-11(3)8-12(4)10-14/h8-10H,6-7H2,1-5H3,(H,20,21)
InChIKey
QBESYWRSIUTAKX-UHFFFAOYSA-N
Compound name
ethyl 4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.16272 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.17000 176.7
[M+Na]+ 352.15194 186.1
[M-H]- 328.15544 181.7
[M+NH4]+ 347.19654 189.6
[M+K]+ 368.12588 182.1
[M+H-H2O]+ 312.15998 168.4
[M+HCOO]- 374.16092 196.6
[M+CH3COO]- 388.17657 211.4
[M+Na-2H]- 350.13739 176.3
[M]+ 329.16217 182.2
[M]- 329.16327 182.2
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.