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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.880476	164.3
[M+Na]+	353.862418	170.8
[M-H]-	329.865924	165.0
[M+NH4]+	348.907023	179.8
[M+K]+	369.836358	164.4
[M+H-H2O]+	313.870460	162.1
[M+HCOO]-	375.871401	156.8
[M+CH3COO]-	389.887051	201.0
[M+Na-2H]-	351.847866	164.6
[M]+	330.87265142	169.0
[M]-	330.87374858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.