CID 51072216

1227465-51-1

Structural Information

Molecular Formula

C₆H₁₁BrO₂S

SMILES

C1CC(CS(=O)(=O)C1)CBr

InChI

InChI=1S/C6H11BrO2S/c7-4-6-2-1-3-10(8,9)5-6/h6H,1-5H2

InChIKey

LLFQAXVALBTPTN-UHFFFAOYSA-N

Compound name

3-(bromomethyl)thiane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 225.96631 Da
Monoisotopic Mass: 1.1
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]+	226.973586	128.5
[M+Na]+	248.955528	140.0
[M-H]-	224.959034	134.9
[M+NH4]+	244.000133	152.8
[M+K]+	264.929468	129.4
[M+H-H2O]+	208.963570	130.6
[M+HCOO]-	270.964511	143.4
[M+CH3COO]-	284.980161	181.0
[M+Na-2H]-	246.940976	134.9
[M]+	225.96576142	146.5
[M]-	225.96685858	146.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe