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]+ 288.12303 163.8
[M+Na]+ 310.10497 171.7
[M-H]- 286.10847 169.4
[M+NH4]+ 305.14957 180.1
[M+K]+ 326.07891 169.1
[M+H-H2O]+ 270.11301 156.2
[M+HCOO]- 332.11395 183.8
[M+CH3COO]- 346.12960 199.7
[M+Na-2H]- 308.09042 167.1
[M]+ 287.11520 165.7
[M]- 287.11630 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.