CID 2776171

4629-54-3

Structural Information

Molecular Formula
C10H9BrO3
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)CBr
InChI
InChI=1S/C10H9BrO3/c11-6-8(12)7-1-2-9-10(5-7)14-4-3-13-9/h1-2,5H,3-4,6H2
InChIKey
CSSHRKYOZTZFCX-UHFFFAOYSA-N
Compound name
2-bromo-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

355
Patents

255.97351 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.980786 147.8
[M+Na]+ 278.962728 157.9
[M-H]- 254.966234 155.7
[M+NH4]+ 274.007333 166.6
[M+K]+ 294.936668 150.3
[M+H-H2O]+ 238.970770 147.9
[M+HCOO]- 300.971711 164.7
[M+CH3COO]- 314.987361 189.9
[M+Na-2H]- 276.948176 157.0
[M]+ 255.97296142 167.1
[M]- 255.97405858 167.1
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