CID 5273608

4-(2-adamantyl)-n-(4-nitrophenyl)quinoline-2-carboxamide

Structural Information

Molecular Formula
C26H25N3O3
SMILES
C1C2CC3CC1CC(C2)C3C4=CC(=NC5=CC=CC=C54)C(=O)NC6=CC=C(C=C6)[N+](=O)[O-]
InChI
InChI=1S/C26H25N3O3/c30-26(27-19-5-7-20(8-6-19)29(31)32)24-14-22(21-3-1-2-4-23(21)28-24)25-17-10-15-9-16(12-17)13-18(25)11-15/h1-8,14-18,25H,9-13H2,(H,27,30)
InChIKey
FBSZITAWRTWDQE-UHFFFAOYSA-N
Compound name
4-(2-adamantyl)-N-(4-nitrophenyl)quinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

427.1896 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.19688 183.2
[M+Na]+ 450.17882 180.0
[M-H]- 426.18232 182.6
[M+NH4]+ 445.22342 194.5
[M+K]+ 466.15276 171.7
[M+H-H2O]+ 410.18686 174.9
[M+HCOO]- 472.18780 187.3
[M+CH3COO]- 486.20345 233.8
[M+Na-2H]- 448.16427 193.4
[M]+ 427.18905 180.0
[M]- 427.19015 180.0
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.