CID 3363625

2-amino-4-(4-fluorophenyl)-5-oxo-7-phenyl-1-(3-pyridinyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C27H21FN4O
SMILES
C1C(CC(=O)C2=C1N(C(=C(C2C3=CC=C(C=C3)F)C#N)N)C4=CN=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C27H21FN4O/c28-20-10-8-18(9-11-20)25-22(15-29)27(30)32(21-7-4-12-31-16-21)23-13-19(14-24(33)26(23)25)17-5-2-1-3-6-17/h1-12,16,19,25H,13-14,30H2
InChIKey
KHCTWTCIQOPWJD-UHFFFAOYSA-N
Compound name
2-amino-4-(4-fluorophenyl)-5-oxo-7-phenyl-1-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

436.16995 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.17723 212.8
[M+Na]+ 459.15917 222.5
[M-H]- 435.16267 217.7
[M+NH4]+ 454.20377 217.6
[M+K]+ 475.13311 209.7
[M+H-H2O]+ 419.16721 192.7
[M+HCOO]- 481.16815 223.4
[M+CH3COO]- 495.18380 217.7
[M+Na-2H]- 457.14462 211.2
[M]+ 436.16940 201.5
[M]- 436.17050 201.5
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.