CID 3043593

3,3-diethyl-5-benzoyloxymethyl-2,4-pyridinedione

Structural Information

Molecular Formula
C17H19NO4
SMILES
CCC1(C(=O)C(=CNC1=O)COC(=O)C2=CC=CC=C2)CC
InChI
InChI=1S/C17H19NO4/c1-3-17(4-2)14(19)13(10-18-16(17)21)11-22-15(20)12-8-6-5-7-9-12/h5-10H,3-4,11H2,1-2H3,(H,18,21)
InChIKey
FYYGCTBIYLPDLQ-UHFFFAOYSA-N
Compound name
(5,5-diethyl-4,6-dioxo-1H-pyridin-3-yl)methyl benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1314 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.13868 169.0
[M+Na]+ 324.12062 175.9
[M-H]- 300.12412 172.8
[M+NH4]+ 319.16522 183.9
[M+K]+ 340.09456 172.2
[M+H-H2O]+ 284.12866 161.4
[M+HCOO]- 346.12960 187.1
[M+CH3COO]- 360.14525 200.9
[M+Na-2H]- 322.10607 171.2
[M]+ 301.13085 169.4
[M]- 301.13195 169.4
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.