CID 57365

Trimethylene glycol dinicotinate

Structural Information

Molecular Formula
C15H14N2O4
SMILES
C1=CC(=CN=C1)C(=O)OCCCOC(=O)C2=CN=CC=C2
InChI
InChI=1S/C15H14N2O4/c18-14(12-4-1-6-16-10-12)20-8-3-9-21-15(19)13-5-2-7-17-11-13/h1-2,4-7,10-11H,3,8-9H2
InChIKey
DXGLWKHNNNHVHV-UHFFFAOYSA-N
Compound name
3-(pyridine-3-carbonyloxy)propyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1
Patents

286.09537 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.10265 164.1
[M+Na]+ 309.08459 169.9
[M-H]- 285.08809 167.5
[M+NH4]+ 304.12919 176.0
[M+K]+ 325.05853 167.5
[M+H-H2O]+ 269.09263 154.1
[M+HCOO]- 331.09357 184.6
[M+CH3COO]- 345.10922 197.3
[M+Na-2H]- 307.07004 169.5
[M]+ 286.09482 167.2
[M]- 286.09592 167.2
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