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: 4
Patents: 272.0797 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.086976	159.5
[M+Na]+	295.068918	165.8
[M-H]-	271.072424	163.1
[M+NH4]+	290.113523	172.0
[M+K]+	311.042858	163.6
[M+H-H2O]+	255.076960	149.7
[M+HCOO]-	317.077901	180.4
[M+CH3COO]-	331.093551	194.3
[M+Na-2H]-	293.054366	165.4
[M]+	272.07915142	162.3
[M]-	272.08024858	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe