CID 3858203

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

Structural Information

Molecular Formula
C22H15F4N3OS
SMILES
CC1=CC=C(C=C1)C2=NC(=C(C(=C2)C(F)(F)F)C#N)SCC(=O)NC3=CC=C(C=C3)F
InChI
InChI=1S/C22H15F4N3OS/c1-13-2-4-14(5-3-13)19-10-18(22(24,25)26)17(11-27)21(29-19)31-12-20(30)28-16-8-6-15(23)7-9-16/h2-10H,12H2,1H3,(H,28,30)
InChIKey
DDCPLBVVDMUMTL-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-methylphenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.0872 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.09448 196.7
[M+Na]+ 468.07642 206.7
[M+NH4]+ 463.12102 197.6
[M+K]+ 484.05036 195.3
[M-H]- 444.07992 189.3
[M+Na-2H]- 466.06187 199.5
[M]+ 445.08665 195.6
[M]- 445.08775 195.6
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.