CID 5020529

17536-53-7

Structural Information

Molecular Formula

C₅H₈Br₂O₂S

SMILES

CC1(CS(=O)(=O)CC1Br)Br

InChI

InChI=1S/C5H8Br2O2S/c1-5(7)3-10(8,9)2-4(5)6/h4H,2-3H2,1H3

InChIKey

NRTPKWCCOPMHSN-UHFFFAOYSA-N

Compound name

3,4-dibromo-3-methylthiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.86118 Da
Monoisotopic Mass: 1.2
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]+	290.86846	123.0
[M+Na]+	312.85040	136.9
[M-H]-	288.85390	130.9
[M+NH4]+	307.89500	147.9
[M+K]+	328.82434	121.8
[M+H-H2O]+	272.85844	134.4
[M+HCOO]-	334.85938	136.1
[M+CH3COO]-	348.87503	197.4
[M+Na-2H]-	310.83585	130.5
[M]+	289.86063	158.9
[M]-	289.86173	158.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.