CID 372726

Nsc648309

Structural Information

Molecular Formula

C₃H₅IO₆S₂

SMILES

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

InChI

InChI=1S/C3H5IO6S2/c4-3-11(5,6)9-1-2-10-12(3,7)8/h3H,1-2H2

InChIKey

JEPPCENYDCYJIL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 327.85724 Da
Monoisotopic Mass: -0.2
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]+	328.86452	145.3
[M+Na]+	350.84646	144.7
[M-H]-	326.84996	144.0
[M+NH4]+	345.89106	158.3
[M+K]+	366.82040	154.6
[M+H-H2O]+	310.85450	138.0
[M+HCOO]-	372.85544	151.3
[M+CH3COO]-	386.87109	187.8
[M+Na-2H]-	348.83191	139.7
[M]+	327.85669	143.3
[M]-	327.85779	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe