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

465
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 141.1
[M+Na]+ 250.96781 151.8
[M-H]- 226.97131 149.2
[M+NH4]+ 246.01241 161.3
[M+K]+ 266.94175 144.1
[M+H-H2O]+ 210.97585 141.6
[M+HCOO]- 272.97679 159.0
[M+CH3COO]- 286.99244 156.4
[M+Na-2H]- 248.95326 152.0
[M]+ 227.97804 160.0
[M]- 227.97914 160.0
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