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)pyridin-2-yl]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]+ 432.07881 201.4
[M+Na]+ 454.06075 211.4
[M-H]- 430.06425 202.8
[M+NH4]+ 449.10535 208.4
[M+K]+ 470.03469 202.5
[M+H-H2O]+ 414.06879 182.1
[M+HCOO]- 476.06973 209.7
[M+CH3COO]- 490.08538 234.7
[M+Na-2H]- 452.04620 199.9
[M]+ 431.07098 193.5
[M]- 431.07208 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.