CID 4403518

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

Structural Information

Molecular Formula
C22H17BrFN3O
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)F)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1
InChI
InChI=1S/C22H17BrFN3O/c23-14-6-4-13(5-7-14)20-17(12-25)22(26)27(16-10-8-15(24)9-11-16)18-2-1-3-19(28)21(18)20/h4-11,20H,1-3,26H2
InChIKey
LNXIQQOROBIXCA-UHFFFAOYSA-N
Compound name
2-amino-4-(4-bromophenyl)-1-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.0539 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.06118 200.0
[M+Na]+ 460.04312 212.7
[M-H]- 436.04662 205.8
[M+NH4]+ 455.08772 210.7
[M+K]+ 476.01706 195.6
[M+H-H2O]+ 420.05116 189.1
[M+HCOO]- 482.05210 213.0
[M+CH3COO]- 496.06775 208.2
[M+Na-2H]- 458.02857 199.7
[M]+ 437.05335 206.7
[M]- 437.05445 206.7
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.