CID 95637

14008-53-8

Structural Information

Molecular Formula

C₄H₇BrO₂S

SMILES

C1CS(=O)(=O)CC1Br

InChI

InChI=1S/C4H7BrO2S/c5-4-1-2-8(6,7)3-4/h4H,1-3H2

InChIKey

IPOKQKBJDASROB-UHFFFAOYSA-N

Compound name

3-bromothiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 111
Patents: 197.93501 Da
Monoisotopic Mass: 0.6
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]+	198.94229	126.8
[M+Na]+	220.92423	127.7
[M+NH4]+	215.96883	133.3
[M+K]+	236.89817	127.2
[M-H]-	196.92773	126.2
[M+Na-2H]-	218.90968	129.5
[M]+	197.93446	125.9
[M]-	197.93556	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe