CID 47302

64140-41-6

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]+ 272.164506 161.6
[M+Na]+ 294.146448 162.7
[M-H]- 270.149954 158.2
[M+NH4]+ 289.191053 182.7
[M+K]+ 310.120388 159.1
[M+H-H2O]+ 254.154490 152.1
[M+HCOO]- 316.155431 167.1
[M+CH3COO]- 330.171081 168.9
[M+Na-2H]- 292.131896 171.6
[M]+ 271.15668142 161.8
[M]- 271.15777858 161.8
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.