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]+ 360.14418 180.6
[M+Na]+ 382.12612 187.2
[M-H]- 358.12962 184.5
[M+NH4]+ 377.17072 193.1
[M+K]+ 398.10006 184.6
[M+H-H2O]+ 342.13416 172.9
[M+HCOO]- 404.13510 197.5
[M+CH3COO]- 418.15075 212.2
[M+Na-2H]- 380.11157 180.5
[M]+ 359.13635 183.7
[M]- 359.13745 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.