CID 2060665

617697-44-6

Structural Information

Molecular Formula
C21H13ClF3N3OS
SMILES
C1=CC=C(C=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)(F)F)C#N
InChI
InChI=1S/C21H13ClF3N3OS/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
KEJRJGNMQKDEMN-UHFFFAOYSA-N
Compound name
2-[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.042 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04928 194.4
[M+Na]+ 470.03122 206.1
[M+NH4]+ 465.07582 196.5
[M+K]+ 486.00516 193.7
[M-H]- 446.03472 188.3
[M+Na-2H]- 468.01667 198.8
[M]+ 447.04145 194.2
[M]- 447.04255 194.2
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.