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 201.5
[M+Na]+ 438.08584 212.7
[M-H]- 414.08934 204.9
[M+NH4]+ 433.13044 212.1
[M+K]+ 454.05978 202.6
[M+H-H2O]+ 398.09388 184.9
[M+HCOO]- 460.09482 208.2
[M+CH3COO]- 474.11047 208.1
[M+Na-2H]- 436.07129 197.7
[M]+ 415.09607 191.8
[M]- 415.09717 191.8
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.