CID 41629

Benzoic acid, 2-(acetyloxy)-, (1,4,5,6-tetrahydro-5,5-diethyl-4,6-dioxo-3-pyridinyl)methyl ester

Structural Information

Molecular Formula
C19H21NO6
SMILES
CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC=CC=C2OC(=O)C)CC
InChI
InChI=1S/C19H21NO6/c1-4-19(5-2)16(22)13(10-20-18(19)24)11-25-17(23)14-8-6-7-9-15(14)26-12(3)21/h6-10H,4-5,11H2,1-3H3,(H,20,24)
InChIKey
KUSBTKTZVSMCOI-UHFFFAOYSA-N
Compound name
(5,5-diethyl-4,6-dioxo-1H-pyridin-3-yl)methyl 2-acetyloxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.1369 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.144176 180.6
[M+Na]+ 382.126118 187.2
[M-H]- 358.129624 184.5
[M+NH4]+ 377.170723 193.1
[M+K]+ 398.100058 184.6
[M+H-H2O]+ 342.134160 172.9
[M+HCOO]- 404.135101 197.5
[M+CH3COO]- 418.150751 212.2
[M+Na-2H]- 380.111566 180.5
[M]+ 359.13635142 183.7
[M]- 359.13744858 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.