CID 3433697

2-amino-1-(4-nitrophenyl)-5-oxo-4-(pyridin-3-yl)-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile

Structural Information

Molecular Formula
C21H17N5O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)[N+](=O)[O-])N)C#N)C4=CN=CC=C4)C(=O)C1
InChI
InChI=1S/C21H17N5O3/c22-11-16-19(13-3-2-10-24-12-13)20-17(4-1-5-18(20)27)25(21(16)23)14-6-8-15(9-7-14)26(28)29/h2-3,6-10,12,19H,1,4-5,23H2
InChIKey
YGRJZGJYJUZCJL-UHFFFAOYSA-N
Compound name
2-amino-1-(4-nitrophenyl)-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.13315 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.14043 195.7
[M+Na]+ 410.12237 209.7
[M+NH4]+ 405.16697 198.9
[M+K]+ 426.09631 201.0
[M-H]- 386.12587 195.0
[M+Na-2H]- 408.10782 199.6
[M]+ 387.13260 196.5
[M]- 387.13370 196.5
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.