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 218.5
[M+Na]+ 489.02325 227.3
[M-H]- 465.02675 222.4
[M+NH4]+ 484.06785 223.1
[M+K]+ 504.99719 221.3
[M+H-H2O]+ 449.03129 201.7
[M+HCOO]- 511.03223 218.2
[M+CH3COO]- 525.04788 220.6
[M+Na-2H]- 487.00870 214.7
[M]+ 466.03348 211.7
[M]- 466.03458 211.7
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.