CID 3012213

Ethyl 2-[2-(2-adamantyl)-4-quinolyl]acetate

Structural Information

Molecular Formula
C23H27NO2
SMILES
CCOC(=O)CC1=CC(=NC2=CC=CC=C21)C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C23H27NO2/c1-2-26-22(25)13-16-12-21(24-20-6-4-3-5-19(16)20)23-17-8-14-7-15(10-17)11-18(23)9-14/h3-6,12,14-15,17-18,23H,2,7-11,13H2,1H3
InChIKey
LWZDSWUPHFDPNF-UHFFFAOYSA-N
Compound name
ethyl 2-[2-(2-adamantyl)quinolin-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.2042 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.21148 180.5
[M+Na]+ 372.19342 180.6
[M-H]- 348.19692 177.5
[M+NH4]+ 367.23802 197.3
[M+K]+ 388.16736 175.5
[M+H-H2O]+ 332.20146 169.7
[M+HCOO]- 394.20240 182.9
[M+CH3COO]- 408.21805 185.8
[M+Na-2H]- 370.17887 186.9
[M]+ 349.20365 181.2
[M]- 349.20475 181.2
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

No patent data available for this compound.