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)-2-pyridinyl]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]+ 450.055216 207.4
[M+Na]+ 472.037158 217.9
[M-H]- 448.040664 210.8
[M+NH4]+ 467.081763 216.2
[M+K]+ 488.011098 210.1
[M+H-H2O]+ 432.045200 190.5
[M+HCOO]- 494.046141 213.2
[M+CH3COO]- 508.061791 234.7
[M+Na-2H]- 470.022606 204.0
[M]+ 449.04739142 203.7
[M]- 449.04848858 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.