CID 712958

31554-48-0

Structural Information

Molecular Formula

C₅H₇BrO₂S

SMILES

C1C=C(CS1(=O)=O)CBr

InChI

InChI=1S/C5H7BrO2S/c6-3-5-1-2-9(7,8)4-5/h1H,2-4H2

InChIKey

OQRRQSOMYYJAFE-UHFFFAOYSA-N

Compound name

3-(bromomethyl)-2,5-dihydrothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 154
Patents: 209.93501 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]+	210.94229	125.4
[M+Na]+	232.92423	139.7
[M-H]-	208.92773	132.8
[M+NH4]+	227.96883	152.4
[M+K]+	248.89817	129.2
[M+H-H2O]+	192.93227	128.0
[M+HCOO]-	254.93321	144.1
[M+CH3COO]-	268.94886	177.6
[M+Na-2H]-	230.90968	131.8
[M]+	209.93446	146.4
[M]-	209.93556	146.4

Literature stripe

literature stripe

Patent stripe

patents stripe