CID 69979

3-bromobenzyl bromide

Structural Information

Molecular Formula
C7H6Br2
SMILES
C1=CC(=CC(=C1)Br)CBr
InChI
InChI=1S/C7H6Br2/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChIKey
ZPCJPJQUVRIILS-UHFFFAOYSA-N
Compound name
1-bromo-3-(bromomethyl)benzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

3599
Patents

247.88364 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.890916 130.1
[M+Na]+ 270.872858 141.5
[M-H]- 246.876364 137.1
[M+NH4]+ 265.917463 151.1
[M+K]+ 286.846798 126.5
[M+H-H2O]+ 230.880900 138.9
[M+HCOO]- 292.881841 147.3
[M+CH3COO]- 306.897491 196.4
[M+Na-2H]- 268.858306 139.1
[M]+ 247.88309142 163.7
[M]- 247.88418858 163.7
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