CID 3854561

618076-36-1

Structural Information

Molecular Formula
C21H13F4N3OS
SMILES
C1=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/C21H13F4N3OS/c22-14-8-6-13(7-9-14)18-10-17(21(23,24)25)16(11-26)20(28-18)30-12-19(29)27-15-4-2-1-3-5-15/h1-10H,12H2,(H,27,29)
InChIKey
KYBGDEBGMURQMQ-UHFFFAOYSA-N
Compound name
2-[[3-cyano-6-(4-fluorophenyl)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

431.07153 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.078806 201.4
[M+Na]+ 454.060748 211.4
[M-H]- 430.064254 202.8
[M+NH4]+ 449.105353 208.4
[M+K]+ 470.034688 202.5
[M+H-H2O]+ 414.068790 182.1
[M+HCOO]- 476.069731 209.7
[M+CH3COO]- 490.085381 234.7
[M+Na-2H]- 452.046196 199.9
[M]+ 431.07098142 193.5
[M]- 431.07207858 193.5
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.