CID 64458

1-admantylethyl nicotinate

Structural Information

Molecular Formula
C18H23NO2
SMILES
C1C2CC3CC1CC(C2)(C3)CCOC(=O)C4=CN=CC=C4
InChI
InChI=1S/C18H23NO2/c20-17(16-2-1-4-19-12-16)21-5-3-18-9-13-6-14(10-18)8-15(7-13)11-18/h1-2,4,12-15H,3,5-11H2
InChIKey
AVSOLGBUADYZAD-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)ethyl pyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.17288 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.18016 166.1
[M+Na]+ 308.16210 166.8
[M-H]- 284.16560 162.5
[M+NH4]+ 303.20670 186.7
[M+K]+ 324.13604 162.9
[M+H-H2O]+ 268.17014 156.5
[M+HCOO]- 330.17108 171.2
[M+CH3COO]- 344.18673 173.0
[M+Na-2H]- 306.14755 175.6
[M]+ 285.17233 166.6
[M]- 285.17343 166.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.