CID 302539

3-bromothietane 1,1-dioxide

Structural Information

Molecular Formula
C3H5BrO2S
SMILES
C1C(CS1(=O)=O)Br
InChI
InChI=1S/C3H5BrO2S/c4-3-1-7(5,6)2-3/h3H,1-2H2
InChIKey
XSEKMFLQQOEVTJ-UHFFFAOYSA-N
Compound name
3-bromothietane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

215
Patents

183.91936 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.92664 105.2
[M+Na]+ 206.90858 117.0
[M-H]- 182.91208 112.3
[M+NH4]+ 201.95318 124.9
[M+K]+ 222.88252 110.1
[M+H-H2O]+ 166.91662 103.0
[M+HCOO]- 228.91756 121.9
[M+CH3COO]- 242.93321 177.7
[M+Na-2H]- 204.89403 113.6
[M]+ 183.91881 132.9
[M]- 183.91991 132.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe