CID 3012205

Methyl 4-(2-adamantyl)quinoline-3-carboxylate

Structural Information

Molecular Formula
C21H23NO2
SMILES
COC(=O)C1=C(C2=CC=CC=C2N=C1)C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C21H23NO2/c1-24-21(23)17-11-22-18-5-3-2-4-16(18)20(17)19-14-7-12-6-13(9-14)10-15(19)8-12/h2-5,11-15,19H,6-10H2,1H3
InChIKey
YNRVCJQMYTXMNK-UHFFFAOYSA-N
Compound name
methyl 4-(2-adamantyl)quinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.17288 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.18016 171.3
[M+Na]+ 344.16210 172.4
[M-H]- 320.16560 168.8
[M+NH4]+ 339.20670 189.3
[M+K]+ 360.13604 167.7
[M+H-H2O]+ 304.17014 161.0
[M+HCOO]- 366.17108 174.6
[M+CH3COO]- 380.18673 177.6
[M+Na-2H]- 342.14755 178.9
[M]+ 321.17233 171.6
[M]- 321.17343 171.6
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.