CID 3931192

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

Structural Information

Molecular Formula
C23H20F3N3OS
SMILES
CC1(CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CSC=C4)C(=O)C1)C
InChI
InChI=1S/C23H20F3N3OS/c1-22(2)9-17-20(18(30)10-22)19(13-6-7-31-12-13)16(11-27)21(28)29(17)15-5-3-4-14(8-15)23(24,25)26/h3-8,12,19H,9-10,28H2,1-2H3
InChIKey
LVUIQRZPQIMGDE-UHFFFAOYSA-N
Compound name
2-amino-7,7-dimethyl-5-oxo-4-thiophen-3-yl-1-[3-(trifluoromethyl)phenyl]-6,8-dihydro-4H-quinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

443.12793 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.13521 197.7
[M+Na]+ 466.11715 207.4
[M+NH4]+ 461.16175 201.0
[M+K]+ 482.09109 195.7
[M-H]- 442.12065 191.1
[M+Na-2H]- 464.10260 200.0
[M]+ 443.12738 196.9
[M]- 443.12848 196.9
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.