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]+ 260.95793 134.7
[M+Na]+ 282.93987 148.1
[M-H]- 258.94337 142.5
[M+NH4]+ 277.98447 159.1
[M+K]+ 298.91381 136.7
[M+H-H2O]+ 242.94791 136.7
[M+HCOO]- 304.94885 150.1
[M+CH3COO]- 318.96450 187.8
[M+Na-2H]- 280.92532 143.2
[M]+ 259.95010 154.6
[M]- 259.95120 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.