CID 104141

6-bromo-1,4-benzodioxane

Structural Information

Molecular Formula
C8H7BrO2
SMILES
C1COC2=C(O1)C=CC(=C2)Br
InChI
InChI=1S/C8H7BrO2/c9-6-1-2-7-8(5-6)11-4-3-10-7/h1-2,5H,3-4H2
InChIKey
LFCURAJBHDNUNG-UHFFFAOYSA-N
Compound name
6-bromo-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

658
Patents

213.96294 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.970216 136.3
[M+Na]+ 236.952158 147.4
[M-H]- 212.955664 144.5
[M+NH4]+ 231.996763 157.0
[M+K]+ 252.926098 140.0
[M+H-H2O]+ 196.960200 137.0
[M+HCOO]- 258.961141 154.5
[M+CH3COO]- 272.976791 152.0
[M+Na-2H]- 234.937606 147.8
[M]+ 213.96239142 154.9
[M]- 213.96348858 154.9
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