CID 69838

3-chlorobenzyl bromide

Structural Information

Molecular Formula
C7H6BrCl
SMILES
C1=CC(=CC(=C1)Cl)CBr
InChI
InChI=1S/C7H6BrCl/c8-5-6-2-1-3-7(9)4-6/h1-4H,5H2
InChIKey
LZIYAIRGDHSVED-UHFFFAOYSA-N
Compound name
1-(bromomethyl)-3-chlorobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4447
Patents

203.93414 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.94142 130.3
[M+Na]+ 226.92336 143.8
[M-H]- 202.92686 136.9
[M+NH4]+ 221.96796 154.2
[M+K]+ 242.89730 131.4
[M+H-H2O]+ 186.93140 132.2
[M+HCOO]- 248.93234 148.7
[M+CH3COO]- 262.94799 181.2
[M+Na-2H]- 224.90881 139.7
[M]+ 203.93359 150.3
[M]- 203.93469 150.3
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

patents stripe