CID 84679478

1784790-19-7

Structural Information

Molecular Formula

C₅H₉BrO₂S

SMILES

C1C(CS1(=O)=O)CCBr

InChI

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

InChIKey

AIXUJUMUTXFSHU-UHFFFAOYSA-N

Compound name

3-(2-bromoethyl)thietane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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	114.2
[M+Na]+	234.93987	125.2
[M-H]-	210.94337	120.9
[M+NH4]+	229.98447	132.9
[M+K]+	250.91381	117.8
[M+H-H2O]+	194.94791	111.6
[M+HCOO]-	256.94885	130.3
[M+CH3COO]-	270.96450	183.1
[M+Na-2H]-	232.92532	121.6
[M]+	211.95010	142.5
[M]-	211.95120	142.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe