CID 395664

Nsc700446

Structural Information

Molecular Formula
C26H24Cl2N8S2
SMILES
C1=CC(=CC=C1C2=NN3C(=NN=C3S2)CCCCCCCCC4=NN=C5N4N=C(S5)C6=CC=C(C=C6)Cl)Cl
InChI
InChI=1S/C26H24Cl2N8S2/c27-19-13-9-17(10-14-19)23-33-35-21(29-31-25(35)37-23)7-5-3-1-2-4-6-8-22-30-32-26-36(22)34-24(38-26)18-11-15-20(28)16-12-18/h9-16H,1-8H2
InChIKey
JKVFLHJNBMRQBE-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-3-[8-[6-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]octyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.09424 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.10152 225.5
[M+Na]+ 605.08346 242.3
[M-H]- 581.08696 234.6
[M+NH4]+ 600.12806 232.4
[M+K]+ 621.05740 234.4
[M+H-H2O]+ 565.09150 217.9
[M+HCOO]- 627.09244 227.6
[M+CH3COO]- 641.10809 233.8
[M+Na-2H]- 603.06891 217.0
[M]+ 582.09369 240.8
[M]- 582.09479 240.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.