CID 531641

Tetradecyl nicotinate

Structural Information

Molecular Formula
C20H33NO2
SMILES
CCCCCCCCCCCCCCOC(=O)C1=CN=CC=C1
InChI
InChI=1S/C20H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-20(22)19-15-14-16-21-18-19/h14-16,18H,2-13,17H2,1H3
InChIKey
TVGLGJWCZSCAEM-UHFFFAOYSA-N
Compound name
tetradecyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

803
Patents

319.25113 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.25841 184.5
[M+Na]+ 342.24035 187.1
[M-H]- 318.24385 184.4
[M+NH4]+ 337.28495 197.3
[M+K]+ 358.21429 183.2
[M+H-H2O]+ 302.24839 175.4
[M+HCOO]- 364.24933 203.6
[M+CH3COO]- 378.26498 210.2
[M+Na-2H]- 340.22580 185.5
[M]+ 319.25058 190.3
[M]- 319.25168 190.3
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