CID 21178492

321979-37-7

Structural Information

Molecular Formula

C₅H₉BrO₂S

SMILES

C1CS(=O)(=O)CC1CBr

InChI

InChI=1S/C5H9BrO2S/c6-3-5-1-2-9(7,8)4-5/h5H,1-4H2

InChIKey

WIWBGPFHCBCIHT-UHFFFAOYSA-N

Compound name

3-(bromomethyl)thiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 211.95065 Da
Monoisotopic Mass: 0.8
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]+	212.95793	127.7
[M+Na]+	234.93987	141.0
[M-H]-	210.94337	134.7
[M+NH4]+	229.98447	154.5
[M+K]+	250.91381	130.7
[M+H-H2O]+	194.94791	130.3
[M+HCOO]-	256.94885	145.0
[M+CH3COO]-	270.96450	178.0
[M+Na-2H]-	232.92532	133.2
[M]+	211.95010	147.4
[M]-	211.95120	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe