CID 22505967

4-(bromomethyl)benzo[d][1,3]dioxole

Structural Information

Molecular Formula
C8H7BrO2
SMILES
C1OC2=CC=CC(=C2O1)CBr
InChI
InChI=1S/C8H7BrO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,4-5H2
InChIKey
NXSORIZRMNGQNL-UHFFFAOYSA-N
Compound name
4-(bromomethyl)-1,3-benzodioxole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

213.96294 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.970216 138.8
[M+Na]+ 236.952158 151.1
[M-H]- 212.955664 147.3
[M+NH4]+ 231.996763 161.4
[M+K]+ 252.926098 143.4
[M+H-H2O]+ 196.960200 140.2
[M+HCOO]- 258.961141 159.1
[M+CH3COO]- 272.976791 155.2
[M+Na-2H]- 234.937606 148.7
[M]+ 213.96239142 159.4
[M]- 213.96348858 159.4
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