CID 3005812

Nsc683523

Structural Information

Molecular Formula
C12H22N10S4
SMILES
C1CNCN(CNCCNCN(CN1)C2=NNC(=S)S2)C3=NNC(=S)S3
InChI
InChI=1S/C12H22N10S4/c23-11-19-17-9(25-11)21-5-13-1-2-14-6-22(8-16-4-3-15-7-21)10-18-20-12(24)26-10/h13-16H,1-8H2,(H,19,23)(H,20,24)
InChIKey
IDKMPDJANJFOJB-UHFFFAOYSA-N
Compound name
5-[10-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-1,3,5,8,10,12-hexazacyclotetradec-3-yl]-3H-1,3,4-thiadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.0912 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.09848 166.1
[M+Na]+ 457.08042 177.3
[M-H]- 433.08392 157.4
[M+NH4]+ 452.12502 164.3
[M+K]+ 473.05436 165.2
[M+H-H2O]+ 417.08846 167.7
[M+HCOO]- 479.08940 152.8
[M+CH3COO]- 493.10505 169.1
[M+Na-2H]- 455.06587 160.1
[M]+ 434.09065 151.1
[M]- 434.09175 151.1
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.