CID 16218346

S,s-dimethyl n-(2,2,2-trichloroethoxysulfonyl)carbonimidodithionate

Structural Information

Molecular Formula
C5H8Cl3NO3S3
SMILES
CSC(=NS(=O)(=O)OCC(Cl)(Cl)Cl)SC
InChI
InChI=1S/C5H8Cl3NO3S3/c1-13-4(14-2)9-15(10,11)12-3-5(6,7)8/h3H2,1-2H3
InChIKey
YLVMQHRVOAWREM-UHFFFAOYSA-N
Compound name
2,2,2-trichloroethyl N-[bis(methylsulfanyl)methylidene]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.8732 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.88048 164.3
[M+Na]+ 353.86242 170.8
[M-H]- 329.86592 165.0
[M+NH4]+ 348.90702 179.8
[M+K]+ 369.83636 164.4
[M+H-H2O]+ 313.87046 162.1
[M+HCOO]- 375.87140 156.8
[M+CH3COO]- 389.88705 201.0
[M+Na-2H]- 351.84787 164.6
[M]+ 330.87265 169.0
[M]- 330.87375 169.0
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.