CID 372723

Nsc648306

Structural Information

Molecular Formula

C₃H₅ClO₆S₂

SMILES

C1COS(=O)(=O)C(S(=O)(=O)O1)Cl

InChI

InChI=1S/C3H5ClO6S2/c4-3-11(5,6)9-1-2-10-12(3,7)8/h3H,1-2H2

InChIKey

FOZZBKCQELZCLH-UHFFFAOYSA-N

Compound name

3-chloro-1,5,2,4-dioxadithiepane 2,2,4,4-tetraoxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 235.9216 Da
Monoisotopic Mass: -0.3
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]+	236.92888	131.9
[M+Na]+	258.91082	139.1
[M-H]-	234.91432	137.4
[M+NH4]+	253.95542	149.9
[M+K]+	274.88476	143.0
[M+H-H2O]+	218.91886	128.9
[M+HCOO]-	280.91980	138.4
[M+CH3COO]-	294.93545	180.5
[M+Na-2H]-	256.89627	138.1
[M]+	235.92105	133.7
[M]-	235.92215	133.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe