CID 131168112

1778631-83-6

Structural Information

Molecular Formula
C8H7BrO3S
SMILES
C1CS(=O)(=O)C2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C8H7BrO3S/c9-6-1-2-7-8(5-6)13(10,11)4-3-12-7/h1-2,5H,3-4H2
InChIKey
BLDXBFTVZOVDRV-UHFFFAOYSA-N
Compound name
6-bromo-2,3-dihydro-1,4lambda6-benzoxathiine 4,4-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.92993 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.93721 132.9
[M+Na]+ 284.91915 146.5
[M-H]- 260.92265 141.4
[M+NH4]+ 279.96375 155.9
[M+K]+ 300.89309 136.9
[M+H-H2O]+ 244.92719 134.9
[M+HCOO]- 306.92813 148.1
[M+CH3COO]- 320.94378 186.9
[M+Na-2H]- 282.90460 142.8
[M]+ 261.92938 154.3
[M]- 261.93048 154.3
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.