CID 3012212

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

Structural Information

Molecular Formula
C22H25NO2
SMILES
COC(=O)CC1=CC(=NC2=CC=CC=C21)C3C4CC5CC(C4)CC3C5
InChI
InChI=1S/C22H25NO2/c1-25-21(24)12-15-11-20(23-19-5-3-2-4-18(15)19)22-16-7-13-6-14(9-16)10-17(22)8-13/h2-5,11,13-14,16-17,22H,6-10,12H2,1H3
InChIKey
NDWGNNZSIKBQCX-UHFFFAOYSA-N
Compound name
methyl 2-[2-(2-adamantyl)quinolin-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.18854 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.19582 175.9
[M+Na]+ 358.17776 176.5
[M-H]- 334.18126 173.1
[M+NH4]+ 353.22236 193.3
[M+K]+ 374.15170 171.6
[M+H-H2O]+ 318.18580 165.4
[M+HCOO]- 380.18674 178.8
[M+CH3COO]- 394.20239 181.7
[M+Na-2H]- 356.16321 182.9
[M]+ 335.18799 176.5
[M]- 335.18909 176.5
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.