CID 5469848

Nsc693335

Structural Information

Molecular Formula
C20H24N8S2
SMILES
C/C(=N\NC(=S)N1CCN(CC1)C(=S)N/N=C(/C2=CC=CC=N2)\C)/C3=CC=CC=N3
InChI
InChI=1S/C20H24N8S2/c1-15(17-7-3-5-9-21-17)23-25-19(29)27-11-13-28(14-12-27)20(30)26-24-16(2)18-8-4-6-10-22-18/h3-10H,11-14H2,1-2H3,(H,25,29)(H,26,30)/b23-15+,24-16+
InChIKey
GIBOHTBSFVMWLF-DFEHQXHXSA-N
Compound name
1-N,4-N-bis[(E)-1-pyridin-2-ylethylideneamino]piperazine-1,4-dicarbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

440.15652 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.16380 197.1
[M+Na]+ 463.14574 199.1
[M-H]- 439.14924 201.9
[M+NH4]+ 458.19034 201.2
[M+K]+ 479.11968 191.5
[M+H-H2O]+ 423.15378 185.9
[M+HCOO]- 485.15472 204.8
[M+CH3COO]- 499.17037 202.3
[M+Na-2H]- 461.13119 198.8
[M]+ 440.15597 192.6
[M]- 440.15707 192.6
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.