CID 372722

Nsc648305

Structural Information

Molecular Formula

C₃H₅BrO₆S₂

SMILES

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

InChI

InChI=1S/C3H5BrO6S2/c4-3-11(5,6)9-1-2-10-12(3,7)8/h3H,1-2H2

InChIKey

BVKYBJRXHXMTSV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 279.8711 Da
Monoisotopic Mass: -0.1
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]+	280.87838	120.6
[M+Na]+	302.86032	130.3
[M-H]-	278.86382	128.4
[M+NH4]+	297.90492	139.8
[M+K]+	318.83426	126.6
[M+H-H2O]+	262.86836	122.9
[M+HCOO]-	324.86930	130.0
[M+CH3COO]-	338.88495	186.8
[M+Na-2H]-	300.84577	129.8
[M]+	279.87055	138.8
[M]-	279.87165	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe