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]+ 262.94688 146.7
[M+Na]+ 284.92882 159.3
[M-H]- 260.93232 154.9
[M+NH4]+ 279.97342 166.8
[M+K]+ 300.90276 149.6
[M+H-H2O]+ 244.93686 148.0
[M+HCOO]- 306.93780 160.1
[M+CH3COO]- 320.95345 162.0
[M+Na-2H]- 282.91427 156.5
[M]+ 261.93905 167.8
[M]- 261.94015 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