CID 3264651

444933-67-9

Structural Information

Molecular Formula
C27H21N5O3
SMILES
C1C(CC(=O)C2=C1N(C(=C(C2C3=CN=CC=C3)C#N)N)C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5
InChI
InChI=1S/C27H21N5O3/c28-15-22-25(18-7-4-12-30-16-18)26-23(13-19(14-24(26)33)17-5-2-1-3-6-17)31(27(22)29)20-8-10-21(11-9-20)32(34)35/h1-12,16,19,25H,13-14,29H2
InChIKey
VRISDGPBHFACNX-UHFFFAOYSA-N
Compound name
2-amino-1-(4-nitrophenyl)-5-oxo-7-phenyl-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.16443 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.17171 221.7
[M+Na]+ 486.15365 228.0
[M-H]- 462.15715 227.3
[M+NH4]+ 481.19825 224.0
[M+K]+ 502.12759 213.4
[M+H-H2O]+ 446.16169 205.6
[M+HCOO]- 508.16263 233.4
[M+CH3COO]- 522.17828 240.3
[M+Na-2H]- 484.13910 222.2
[M]+ 463.16388 209.7
[M]- 463.16498 209.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.