CID 3288231

2-{[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}-n-phenylacetamide

Structural Information

Molecular Formula
C22H16F3N3OS
SMILES
CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=CC=C3
InChI
InChI=1S/C22H16F3N3OS/c1-14-7-9-15(10-8-14)19-11-18(22(23,24)25)17(12-26)21(28-19)30-13-20(29)27-16-5-3-2-4-6-16/h2-11H,13H2,1H3,(H,27,29)
InChIKey
DHLIXXMVTHHQKG-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

427.09662 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.10390 195.3
[M+Na]+ 450.08584 206.4
[M+NH4]+ 445.13044 197.0
[M+K]+ 466.05978 194.2
[M-H]- 426.08934 189.1
[M+Na-2H]- 448.07129 199.4
[M]+ 427.09607 194.7
[M]- 427.09717 194.7
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.