CID 19221

Nicotinic acid, ethylene ester

Structural Information

Molecular Formula
C14H12N2O4
SMILES
C1=CC(=CN=C1)C(=O)OCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C14H12N2O4/c17-13(11-3-1-5-15-9-11)19-7-8-20-14(18)12-4-2-6-16-10-12/h1-6,9-10H,7-8H2
InChIKey
LNACTWXLKXAXJI-UHFFFAOYSA-N
Compound name
2-(pyridine-3-carbonyloxy)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

272.0797 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08698 159.5
[M+Na]+ 295.06892 165.8
[M-H]- 271.07242 163.1
[M+NH4]+ 290.11352 172.0
[M+K]+ 311.04286 163.6
[M+H-H2O]+ 255.07696 149.7
[M+HCOO]- 317.07790 180.4
[M+CH3COO]- 331.09355 194.3
[M+Na-2H]- 293.05437 165.4
[M]+ 272.07915 162.3
[M]- 272.08025 162.3
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