CID 12088573

1762-42-1

Structural Information

Molecular Formula
C16H16N2O4
SMILES
CCOC(=O)C1=CC(=NC=C1)C2=NC=CC(=C2)C(=O)OCC
InChI
InChI=1S/C16H16N2O4/c1-3-21-15(19)11-5-7-17-13(9-11)14-10-12(6-8-18-14)16(20)22-4-2/h5-10H,3-4H2,1-2H3
InChIKey
CTXJVXIVHPUFIP-UHFFFAOYSA-N
Compound name
ethyl 2-(4-ethoxycarbonylpyridin-2-yl)pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

106
Patents

300.111 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.11828 168.3
[M+Na]+ 323.10022 175.7
[M-H]- 299.10372 172.4
[M+NH4]+ 318.14482 180.4
[M+K]+ 339.07416 173.1
[M+H-H2O]+ 283.10826 158.7
[M+HCOO]- 345.10920 188.6
[M+CH3COO]- 359.12485 202.6
[M+Na-2H]- 321.08567 171.8
[M]+ 300.11045 172.7
[M]- 300.11155 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe