CID 4147597

476483-92-8

Structural Information

Molecular Formula
C21H16F3N3OS
SMILES
C1CC2=C(C(C(=C(N2C3=CC=CC(=C3)C(F)(F)F)N)C#N)C4=CSC=C4)C(=O)C1
InChI
InChI=1S/C21H16F3N3OS/c22-21(23,24)13-3-1-4-14(9-13)27-16-5-2-6-17(28)19(16)18(12-7-8-29-11-12)15(10-25)20(27)26/h1,3-4,7-9,11,18H,2,5-6,26H2
InChIKey
DOBLYEPPSNGRBD-UHFFFAOYSA-N
Compound name
2-amino-5-oxo-4-thiophen-3-yl-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

415.09662 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10390 193.4
[M+Na]+ 438.08584 203.1
[M+NH4]+ 433.13044 195.9
[M+K]+ 454.05978 192.8
[M-H]- 414.08934 187.0
[M+Na-2H]- 436.07129 194.8
[M]+ 415.09607 192.4
[M]- 415.09717 192.4
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.