CID 3000998

Nsc20864

Structural Information

Molecular Formula
C5H6N2S7
SMILES
C1CNC(=S)SSC(=S)SSC(=S)N1
InChI
InChI=1S/C5H6N2S7/c8-3-6-1-2-7-4(9)12-14-5(10)13-11-3/h1-2H2,(H,6,8)(H,7,9)
InChIKey
VFKJJVUIEVOWSG-UHFFFAOYSA-N
Compound name
1,2,4,5-tetrathia-7,10-diazacycloundecane-3,6,11-trithione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

317.8576 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.86488 186.3
[M+Na]+ 340.84682 191.7
[M-H]- 316.85032 175.2
[M+NH4]+ 335.89142 190.6
[M+K]+ 356.82076 173.5
[M+H-H2O]+ 300.85486 183.1
[M+HCOO]- 362.85580 163.7
[M+CH3COO]- 376.87145 185.3
[M+Na-2H]- 338.83227 184.5
[M]+ 317.85705 161.1
[M]- 317.85815 161.1
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.