CID 574414

309921-86-6

Structural Information

Molecular Formula
C18H16F3N3OS2
SMILES
C1CCN(CC1)C(=O)CSC2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N
InChI
InChI=1S/C18H16F3N3OS2/c19-18(20,21)13-9-14(15-5-4-8-26-15)23-17(12(13)10-22)27-11-16(25)24-6-2-1-3-7-24/h4-5,8-9H,1-3,6-7,11H2
InChIKey
UBQADNFPISMMSJ-UHFFFAOYSA-N
Compound name
2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.0687 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.07598 182.8
[M+Na]+ 434.05792 191.0
[M+NH4]+ 429.10252 184.8
[M+K]+ 450.03186 180.6
[M-H]- 410.06142 175.0
[M+Na-2H]- 432.04337 184.2
[M]+ 411.06815 181.5
[M]- 411.06925 181.5
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.