CID 4582039

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

Structural Information

Molecular Formula
C22H20FN3OS
SMILES
CCC1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC=C4F)N)C#N
InChI
InChI=1S/C22H20FN3OS/c1-2-13-10-11-19(28-13)20-14(12-24)22(25)26(16-7-4-3-6-15(16)23)17-8-5-9-18(27)21(17)20/h3-4,6-7,10-11,20H,2,5,8-9,25H2,1H3
InChIKey
MLPPUEGLIJBRFE-UHFFFAOYSA-N
Compound name
2-amino-4-(5-ethylthiophen-2-yl)-1-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

393.1311 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.13838 191.4
[M+Na]+ 416.12032 203.7
[M+NH4]+ 411.16492 195.8
[M+K]+ 432.09426 192.0
[M-H]- 392.12382 188.7
[M+Na-2H]- 414.10577 194.2
[M]+ 393.13055 191.9
[M]- 393.13165 191.9
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.