CID 3000997

Nsc14561

Structural Information

Molecular Formula
C8H12N2O2S8
SMILES
COC(=S)SSC(=S)NCCNC(=S)SSC(=S)OC
InChI
InChI=1S/C8H12N2O2S8/c1-11-7(15)19-17-5(13)9-3-4-10-6(14)18-20-8(16)12-2/h3-4H2,1-2H3,(H,9,13)(H,10,14)
InChIKey
ZBTVWFGYYDPWMT-UHFFFAOYSA-N
Compound name
O-methyl [2-[(methoxycarbothioyldisulfanyl)carbothioylamino]ethylcarbamothioyldisulfanyl]methanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

423.86646 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.87374 230.0
[M+Na]+ 446.85568 229.2
[M-H]- 422.85918 218.0
[M+NH4]+ 441.90028 231.7
[M+K]+ 462.82962 206.9
[M+H-H2O]+ 406.86372 219.0
[M+HCOO]- 468.86466 204.0
[M+CH3COO]- 482.88031 224.7
[M+Na-2H]- 444.84113 230.7
[M]+ 423.86591 207.0
[M]- 423.86701 207.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.