CID 372725

Nsc648308

Structural Information

Molecular Formula

C₃H₄I₂O₆S₂

SMILES

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

InChI

InChI=1S/C3H4I2O6S2/c4-3(5)12(6,7)10-1-2-11-13(3,8)9/h1-2H2

InChIKey

JXIXQNNDQGQZIF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 453.75388 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]+	454.76116	150.6
[M+Na]+	476.74310	143.7
[M-H]-	452.74660	144.5
[M+NH4]+	471.78770	158.9
[M+K]+	492.71704	157.7
[M+H-H2O]+	436.75114	141.6
[M+HCOO]-	498.75208	152.1
[M+CH3COO]-	512.76773	204.2
[M+Na-2H]-	474.72855	141.0
[M]+	453.75333	147.0
[M]-	453.75443	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe