CID 98333

2-bromomethyl-1,4-benzodioxane

Structural Information

Molecular Formula
C9H9BrO2
SMILES
C1C(OC2=CC=CC=C2O1)CBr
InChI
InChI=1S/C9H9BrO2/c10-5-7-6-11-8-3-1-2-4-9(8)12-7/h1-4,7H,5-6H2
InChIKey
QYLFKNVZIFTCIY-UHFFFAOYSA-N
Compound name
3-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

416
Patents

227.97859 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.98587 137.6
[M+Na]+ 250.96781 142.2
[M+NH4]+ 246.01241 143.7
[M+K]+ 266.94175 142.0
[M-H]- 226.97131 141.4
[M+Na-2H]- 248.95326 140.8
[M]+ 227.97804 138.3
[M]- 227.97914 138.3
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

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