CID 5009819

2-{[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(4-methoxyphenyl)acetamide

Structural Information

Molecular Formula
C22H15F4N3O2S
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)F)C(F)(F)F)C#N
InChI
InChI=1S/C22H15F4N3O2S/c1-31-16-8-6-15(7-9-16)28-20(30)12-32-21-17(11-27)18(22(24,25)26)10-19(29-21)13-2-4-14(23)5-3-13/h2-10H,12H2,1H3,(H,28,30)
InChIKey
RJUKHVRJPKDQNV-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.08212 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.08940 208.1
[M+Na]+ 484.07134 218.1
[M-H]- 460.07484 209.6
[M+NH4]+ 479.11594 214.1
[M+K]+ 500.04528 209.9
[M+H-H2O]+ 444.07938 188.6
[M+HCOO]- 506.08032 216.2
[M+CH3COO]- 520.09597 240.3
[M+Na-2H]- 482.05679 205.8
[M]+ 461.08157 202.0
[M]- 461.08267 202.0
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.