CID 1989225

2-[(3-{[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl}-1,2,4-thiadiazol-5-yl)sulfanyl]-n-(2-cyanophenyl)acetamide

Structural Information

Molecular Formula
C20H14N6O2S3
SMILES
C1=CC=C(C(=C1)C#N)NC(=O)CSC2=NSC(=N2)SCC(=O)NC3=CC=CC=C3C#N
InChI
InChI=1S/C20H14N6O2S3/c21-9-13-5-1-3-7-15(13)23-17(27)11-29-19-25-20(31-26-19)30-12-18(28)24-16-8-4-2-6-14(16)10-22/h1-8H,11-12H2,(H,23,27)(H,24,28)
InChIKey
FTXIQRNVKPNAIO-UHFFFAOYSA-N
Compound name
2-[[5-[2-(2-cyanoanilino)-2-oxoethyl]sulfanyl-1,2,4-thiadiazol-3-yl]sulfanyl]-N-(2-cyanophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

466.03403 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.04131 190.9
[M+Na]+ 489.02325 197.6
[M+NH4]+ 484.06785 190.5
[M+K]+ 504.99719 186.5
[M-H]- 465.02675 183.5
[M+Na-2H]- 487.00870 191.5
[M]+ 466.03348 189.2
[M]- 466.03458 189.2
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.