CID 132327519

2126176-82-5

Structural Information

Molecular Formula
C7H9BrO3S
SMILES
C1CC2C(C(=O)CC1S2(=O)=O)Br
InChI
InChI=1S/C7H9BrO3S/c8-7-5(9)3-4-1-2-6(7)12(4,10)11/h4,6-7H,1-3H2
InChIKey
CRNCHDFHEKQLRU-UHFFFAOYSA-N
Compound name
2-bromo-8,8-dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.94559 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.95287 136.1
[M+Na]+ 274.93481 149.8
[M-H]- 250.93831 142.4
[M+NH4]+ 269.97941 163.1
[M+K]+ 290.90875 139.1
[M+H-H2O]+ 234.94285 139.5
[M+HCOO]- 296.94379 150.1
[M+CH3COO]- 310.95944 186.2
[M+Na-2H]- 272.92026 142.0
[M]+ 251.94504 156.2
[M]- 251.94614 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.