CID 1115820

330551-87-6

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 207.4
[M+Na]+ 472.03716 217.9
[M-H]- 448.04066 210.8
[M+NH4]+ 467.08176 216.2
[M+K]+ 488.01110 210.1
[M+H-H2O]+ 432.04520 190.5
[M+HCOO]- 494.04614 213.2
[M+CH3COO]- 508.06179 234.7
[M+Na-2H]- 470.02261 204.0
[M]+ 449.04739 203.7
[M]- 449.04849 203.7
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.