CID 4050186

352648-26-1

Structural Information

Molecular Formula
C25H24F3N3OS
SMILES
CC(C)(C)C1=CC=C(S1)C2C(=C(N(C3=C2C(=O)CCC3)C4=CC=CC(=C4)C(F)(F)F)N)C#N
InChI
InChI=1S/C25H24F3N3OS/c1-24(2,3)20-11-10-19(33-20)21-16(13-29)23(30)31(17-8-5-9-18(32)22(17)21)15-7-4-6-14(12-15)25(26,27)28/h4,6-7,10-12,21H,5,8-9,30H2,1-3H3
InChIKey
WIFWZTYMILIUMC-UHFFFAOYSA-N
Compound name
2-amino-4-(5-tert-butylthiophen-2-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

471.1592 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.16648 209.1
[M+Na]+ 494.14842 218.0
[M+NH4]+ 489.19302 210.8
[M+K]+ 510.12236 208.1
[M-H]- 470.15192 202.2
[M+Na-2H]- 492.13387 209.5
[M]+ 471.15865 208.0
[M]- 471.15975 208.0
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.