CID 1035668

332114-11-1

Structural Information

Molecular Formula
C20H14F3N3OS2
SMILES
CC1=CC(=CC=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N
InChI
InChI=1S/C20H14F3N3OS2/c1-12-4-2-5-13(8-12)25-18(27)11-29-19-14(10-24)15(20(21,22)23)9-16(26-19)17-6-3-7-28-17/h2-9H,11H2,1H3,(H,25,27)
InChIKey
LIRQEBOXUUPWJJ-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(3-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

433.05304 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.06032 204.7
[M+Na]+ 456.04226 215.6
[M-H]- 432.04576 208.2
[M+NH4]+ 451.08686 214.3
[M+K]+ 472.01620 207.2
[M+H-H2O]+ 416.05030 187.9
[M+HCOO]- 478.05124 210.4
[M+CH3COO]- 492.06689 232.9
[M+Na-2H]- 454.02771 201.0
[M]+ 433.05249 199.9
[M]- 433.05359 199.9
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.