CID 3005440

Nsc700444

Structural Information

Molecular Formula
C14H18N8S4
SMILES
C(CCCCC1=NN=C2N1NC(=S)S2)CCCC3=NN=C4N3NC(=S)S4
InChI
InChI=1S/C14H18N8S4/c23-13-19-21-9(15-17-11(21)25-13)7-5-3-1-2-4-6-8-10-16-18-12-22(10)20-14(24)26-12/h1-8H2,(H,19,23)(H,20,24)
InChIKey
MPOOMERQSHBQMG-UHFFFAOYSA-N
Compound name
3-[8-(6-sulfanylidene-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)octyl]-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.05374 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.06102 180.6
[M+Na]+ 449.04296 200.4
[M-H]- 425.04646 181.8
[M+NH4]+ 444.08756 192.7
[M+K]+ 465.01690 191.8
[M+H-H2O]+ 409.05100 181.5
[M+HCOO]- 471.05194 182.5
[M+CH3COO]- 485.06759 190.8
[M+Na-2H]- 447.02841 175.6
[M]+ 426.05319 189.1
[M]- 426.05429 189.1
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.