CID 84083229

6-bromo-3,4-dihydro-2h-1lambda6-benzothiopyran-1,1-dione

Structural Information

Molecular Formula
C9H9BrO2S
SMILES
C1CC2=C(C=CC(=C2)Br)S(=O)(=O)C1
InChI
InChI=1S/C9H9BrO2S/c10-8-3-4-9-7(6-8)2-1-5-13(9,11)12/h3-4,6H,1-2,5H2
InChIKey
LBRZWEGVJJRAAO-UHFFFAOYSA-N
Compound name
6-bromo-3,4-dihydro-2H-thiochromene 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.95065 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.957926 134.7
[M+Na]+ 282.939868 148.1
[M-H]- 258.943374 142.5
[M+NH4]+ 277.984473 159.1
[M+K]+ 298.913808 136.7
[M+H-H2O]+ 242.947910 136.7
[M+HCOO]- 304.948851 150.1
[M+CH3COO]- 318.964501 187.8
[M+Na-2H]- 280.925316 143.2
[M]+ 259.95010142 154.6
[M]- 259.95119858 154.6
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.