CID 3008483

1-[2-(1-adamantyl)-8-nitro-6-quinolyl]ethanone

Structural Information

Molecular Formula
C21H22N2O3
SMILES
CC(=O)C1=CC(=C2C(=C1)C=CC(=N2)C34CC5CC(C3)CC(C5)C4)[N+](=O)[O-]
InChI
InChI=1S/C21H22N2O3/c1-12(24)17-7-16-2-3-19(22-20(16)18(8-17)23(25)26)21-9-13-4-14(10-21)6-15(5-13)11-21/h2-3,7-8,13-15H,4-6,9-11H2,1H3
InChIKey
WLNDRPPZTPAZTI-UHFFFAOYSA-N
Compound name
1-[2-(1-adamantyl)-8-nitroquinolin-6-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.16306 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.17034 173.5
[M+Na]+ 373.15228 173.2
[M-H]- 349.15578 170.6
[M+NH4]+ 368.19688 190.8
[M+K]+ 389.12622 165.2
[M+H-H2O]+ 333.16032 166.6
[M+HCOO]- 395.16126 177.1
[M+CH3COO]- 409.17691 217.8
[M+Na-2H]- 371.13773 183.8
[M]+ 350.16251 171.9
[M]- 350.16361 171.9
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.