CID 47302

Isonicotinic acid, 1-adamantylmethyl ester

Structural Information

Molecular Formula
C17H21NO2
SMILES
C1C2CC3CC1CC(C2)(C3)COC(=O)C4=CC=NC=C4
InChI
InChI=1S/C17H21NO2/c19-16(15-1-3-18-4-2-15)20-11-17-8-12-5-13(9-17)7-14(6-12)10-17/h1-4,12-14H,5-11H2
InChIKey
DWZKGLSNCOFPKI-UHFFFAOYSA-N
Compound name
1-adamantylmethyl pyridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.15723 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.16451 164.0
[M+Na]+ 294.14645 174.9
[M+NH4]+ 289.19105 176.4
[M+K]+ 310.12039 164.5
[M-H]- 270.14995 163.7
[M+Na-2H]- 292.13190 163.6
[M]+ 271.15668 165.6
[M]- 271.15778 165.6
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.