CID 1115820

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

Structural Information

Molecular Formula
C20H14F3N3O2S2
SMILES
COC1=CC=C(C=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=CS3)C(F)(F)F)C#N
InChI
InChI=1S/C20H14F3N3O2S2/c1-28-13-6-4-12(5-7-13)25-18(27)11-30-19-14(10-24)15(20(21,22)23)9-16(26-19)17-3-2-8-29-17/h2-9H,11H2,1H3,(H,25,27)
InChIKey
JBBRUGQKFWPECL-UHFFFAOYSA-N
Compound name
2-[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

449.04794 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.05522 190.5
[M+Na]+ 472.03716 199.4
[M+NH4]+ 467.08176 192.1
[M+K]+ 488.01110 188.9
[M-H]- 448.04066 183.6
[M+Na-2H]- 470.02261 193.2
[M]+ 449.04739 189.7
[M]- 449.04849 189.7
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.