CID 372721

Nsc648304

Structural Information

Molecular Formula

C₃H₄Br₂O₆S₂

SMILES

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

InChI

InChI=1S/C3H4Br2O6S2/c4-3(5)12(6,7)10-1-2-11-13(3,8)9/h1-2H2

InChIKey

AAIAQPAOSBKULH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 357.78162 Da
Monoisotopic Mass: 0.5
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]+	358.78890	108.2
[M+Na]+	380.77084	118.1
[M-H]-	356.77434	116.2
[M+NH4]+	375.81544	126.5
[M+K]+	396.74478	108.9
[M+H-H2O]+	340.77888	118.6
[M+HCOO]-	402.77982	115.0
[M+CH3COO]-	416.79547	203.5
[M+Na-2H]-	378.75629	120.0
[M]+	357.78107	141.4
[M]-	357.78217	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe