CID 2845049

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

Structural Information

Molecular Formula
C23H18BrN3O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC=C(C=C3)Br)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1
InChI
InChI=1S/C23H18BrN3O3/c24-14-5-7-15(8-6-14)27-17-2-1-3-18(28)22(17)21(16(11-25)23(27)26)13-4-9-19-20(10-13)30-12-29-19/h4-10,21H,1-3,12,26H2
InChIKey
UYYSJLJDBIAFKX-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-1-(4-bromophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

463.05316 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.06044 207.3
[M+Na]+ 486.04238 220.2
[M-H]- 462.04588 215.6
[M+NH4]+ 481.08698 217.0
[M+K]+ 502.01632 205.5
[M+H-H2O]+ 446.05042 197.5
[M+HCOO]- 508.05136 218.8
[M+CH3COO]- 522.06701 215.7
[M+Na-2H]- 484.02783 206.9
[M]+ 463.05261 217.0
[M]- 463.05371 217.0
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.