CID 4569570

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

Structural Information

Molecular Formula
C22H16Br2FN3O
SMILES
C1CC2=C(C(C(=C(N2C3=C(C=C(C=C3)Br)F)N)C#N)C4=CC=C(C=C4)Br)C(=O)C1
InChI
InChI=1S/C22H16Br2FN3O/c23-13-6-4-12(5-7-13)20-15(11-26)22(27)28(17-9-8-14(24)10-16(17)25)18-2-1-3-19(29)21(18)20/h4-10,20H,1-3,27H2
InChIKey
FYCZGPYDSJTVQW-UHFFFAOYSA-N
Compound name
2-amino-1-(4-bromo-2-fluorophenyl)-4-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

514.9644 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.97168 190.5
[M+Na]+ 537.95362 201.6
[M-H]- 513.95712 195.3
[M+NH4]+ 532.99822 200.1
[M+K]+ 553.92756 182.8
[M+H-H2O]+ 497.96166 188.9
[M+HCOO]- 559.96260 201.5
[M+CH3COO]- 573.97825 198.4
[M+Na-2H]- 535.93907 190.3
[M]+ 514.96385 212.8
[M]- 514.96495 212.8
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.