CID 395660

Nsc700442

Structural Information

Molecular Formula
C26H26Cl2N10S2
SMILES
C1=CC(=CC=C1NC2=NN3C(=NN=C3S2)CCCCCCCCC4=NN=C5N4N=C(S5)NC6=CC=C(C=C6)Cl)Cl
InChI
InChI=1S/C26H26Cl2N10S2/c27-17-9-13-19(14-10-17)29-23-35-37-21(31-33-25(37)39-23)7-5-3-1-2-4-6-8-22-32-34-26-38(22)36-24(40-26)30-20-15-11-18(28)12-16-20/h9-16H,1-8H2,(H,29,35)(H,30,36)
InChIKey
CUHCBIQTRVLAJG-UHFFFAOYSA-N
Compound name
3-[8-[6-(4-chloroanilino)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]octyl]-N-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.116 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.12328 223.6
[M+Na]+ 635.10522 238.5
[M-H]- 611.10872 233.0
[M+NH4]+ 630.14982 228.9
[M+K]+ 651.07916 230.5
[M+H-H2O]+ 595.11326 216.3
[M+HCOO]- 657.11420 227.8
[M+CH3COO]- 671.12985 231.3
[M+Na-2H]- 633.09067 219.4
[M]+ 612.11545 238.4
[M]- 612.11655 238.4
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.