CID 5136837

2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile

Structural Information

Molecular Formula
C24H18F3N3O3
SMILES
C1CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CC5=C(C=C4)OCO5)C(=O)C1
InChI
InChI=1S/C24H18F3N3O3/c25-24(26,27)14-3-1-4-15(10-14)30-17-5-2-6-18(31)22(17)21(16(11-28)23(30)29)13-7-8-19-20(9-13)33-12-32-19/h1,3-4,7-10,21H,2,5-6,12,29H2
InChIKey
RMKFIKLTBOKTDT-UHFFFAOYSA-N
Compound name
2-amino-4-(1,3-benzodioxol-5-yl)-5-oxo-1-[3-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

453.13004 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.13732 208.6
[M+Na]+ 476.11926 219.6
[M-H]- 452.12276 212.6
[M+NH4]+ 471.16386 215.1
[M+K]+ 492.09320 210.6
[M+H-H2O]+ 436.12730 190.6
[M+HCOO]- 498.12824 215.5
[M+CH3COO]- 512.14389 214.4
[M+Na-2H]- 474.10471 206.8
[M]+ 453.12949 198.7
[M]- 453.13059 198.7
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.