CID 10857926

105151-39-1

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCC1=CC(=C(N=C1)C(=O)OCC)C(=O)OCC
InChI
InChI=1S/C13H17NO4/c1-4-9-7-10(12(15)17-5-2)11(14-8-9)13(16)18-6-3/h7-8H,4-6H2,1-3H3
InChIKey
VSPXTWXXNZJEHM-UHFFFAOYSA-N
Compound name
diethyl 5-ethylpyridine-2,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

251.11575 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 155.7
[M+Na]+ 274.104968 163.3
[M-H]- 250.108474 158.1
[M+NH4]+ 269.149573 171.9
[M+K]+ 290.078908 162.3
[M+H-H2O]+ 234.113010 148.6
[M+HCOO]- 296.113951 177.1
[M+CH3COO]- 310.129601 195.1
[M+Na-2H]- 272.090416 158.2
[M]+ 251.11520142 161.4
[M]- 251.11629858 161.4
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

patents stripe