CID 3738051

3,4-dibromo-3-chloro-tetrahydro-thiophene 1,1-dioxide

Structural Information

Molecular Formula

C₄H₅Br₂ClO₂S

SMILES

C1C(C(CS1(=O)=O)(Cl)Br)Br

InChI

InChI=1S/C4H5Br2ClO2S/c5-3-1-10(8,9)2-4(3,6)7/h3H,1-2H2

InChIKey

BPTGGFRVUKNIBY-UHFFFAOYSA-N

Compound name

3,4-dibromo-3-chlorothiolane 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 309.80655 Da
Monoisotopic Mass: 1.5
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]+	310.81383	124.2
[M+Na]+	332.79577	139.5
[M-H]-	308.79927	132.5
[M+NH4]+	327.84037	149.3
[M+K]+	348.76971	122.8
[M+H-H2O]+	292.80381	136.5
[M+HCOO]-	354.80475	134.1
[M+CH3COO]-	368.82040	198.1
[M+Na-2H]-	330.78122	131.9
[M]+	309.80600	161.0
[M]-	309.80710	161.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe