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]+ 214.97022 138.8
[M+Na]+ 236.95216 151.1
[M-H]- 212.95566 147.3
[M+NH4]+ 231.99676 161.4
[M+K]+ 252.92610 143.4
[M+H-H2O]+ 196.96020 140.2
[M+HCOO]- 258.96114 159.1
[M+CH3COO]- 272.97679 155.2
[M+Na-2H]- 234.93761 148.7
[M]+ 213.96239 159.4
[M]- 213.96349 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