CID 168968630

Chembl5426382

Structural Information

Molecular Formula
C14H9ClN8O2S2
SMILES
C1=CC(=CC=C1C#N)NC2=NN(C(=N2)N)S(=O)(=O)C3=C(N=C4N3C=CS4)Cl
InChI
InChI=1S/C14H9ClN8O2S2/c15-10-11(22-5-6-26-14(22)19-10)27(24,25)23-12(17)20-13(21-23)18-9-3-1-8(7-16)2-4-9/h1-6H,(H3,17,18,20,21)
InChIKey
SGAVPKGNDHMNHG-UHFFFAOYSA-N
Compound name
4-[[5-amino-1-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)sulfonyl-1,2,4-triazol-3-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

419.99783 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.00511 205.5
[M+Na]+ 442.98705 221.3
[M-H]- 418.99055 210.7
[M+NH4]+ 438.03165 215.4
[M+K]+ 458.96099 214.7
[M+H-H2O]+ 402.99509 191.9
[M+HCOO]- 464.99603 212.0
[M+CH3COO]- 479.01168 213.7
[M+Na-2H]- 440.97250 203.8
[M]+ 419.99728 207.9
[M]- 419.99838 207.9
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

patents stripe