CID 4868404

6-bromo-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine

Structural Information

Molecular Formula
C9H8BrClO2
SMILES
C1COC2=C(O1)C=C(C(=C2)Br)CCl
InChI
InChI=1S/C9H8BrClO2/c10-7-4-9-8(3-6(7)5-11)12-1-2-13-9/h3-4H,1-2,5H2
InChIKey
MPYUWWANTIKFKC-UHFFFAOYSA-N
Compound name
6-bromo-7-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

261.9396 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.946876 146.7
[M+Na]+ 284.928818 159.3
[M-H]- 260.932324 154.9
[M+NH4]+ 279.973423 166.8
[M+K]+ 300.902758 149.6
[M+H-H2O]+ 244.936860 148.0
[M+HCOO]- 306.937801 160.1
[M+CH3COO]- 320.953451 162.0
[M+Na-2H]- 282.914266 156.5
[M]+ 261.93905142 167.8
[M]- 261.94014858 167.8
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

patents stripe