CID 3058015

1(2h)-pyridinecarboxylic acid, 3,4-dihydro-3,3-diethyl-2,4-dioxo-, phenyl ester

Structural Information

Molecular Formula
C16H17NO4
SMILES
CCC1(C(=O)C=CN(C1=O)C(=O)OC2=CC=CC=C2)CC
InChI
InChI=1S/C16H17NO4/c1-3-16(4-2)13(18)10-11-17(14(16)19)15(20)21-12-8-6-5-7-9-12/h5-11H,3-4H2,1-2H3
InChIKey
XBXSWAASEGAWHT-UHFFFAOYSA-N
Compound name
phenyl 3,3-diethyl-2,4-dioxopyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.11575 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.123026 163.8
[M+Na]+ 310.104968 171.7
[M-H]- 286.108474 169.4
[M+NH4]+ 305.149573 180.1
[M+K]+ 326.078908 169.1
[M+H-H2O]+ 270.113010 156.2
[M+HCOO]- 332.113951 183.8
[M+CH3COO]- 346.129601 199.7
[M+Na-2H]- 308.090416 167.1
[M]+ 287.11520142 165.7
[M]- 287.11629858 165.7
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.