CID 95637

3-bromotetrahydrothiophene 1,1-dioxide

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: 130
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	123.3
[M+Na]+	220.92423	137.0
[M-H]-	196.92773	130.5
[M+NH4]+	215.96883	150.6
[M+K]+	236.89817	126.9
[M+H-H2O]+	180.93227	126.1
[M+HCOO]-	242.93321	140.9
[M+CH3COO]-	256.94886	175.2
[M+Na-2H]-	218.90968	129.3
[M]+	197.93446	142.7
[M]-	197.93556	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe