CID 3433697

311334-34-6

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 198.5
[M+Na]+ 410.12237 205.7
[M-H]- 386.12587 202.6
[M+NH4]+ 405.16697 204.4
[M+K]+ 426.09631 193.2
[M+H-H2O]+ 370.13041 184.5
[M+HCOO]- 432.13135 211.7
[M+CH3COO]- 446.14700 226.8
[M+Na-2H]- 408.10782 200.8
[M]+ 387.13260 187.2
[M]- 387.13370 187.2
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.