CID 11905

2-chlorobenzyl bromide

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

1
References

3879
Patents

203.93414 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.941416 130.3
[M+Na]+ 226.923358 143.8
[M-H]- 202.926864 136.9
[M+NH4]+ 221.967963 154.2
[M+K]+ 242.897298 131.4
[M+H-H2O]+ 186.931400 132.2
[M+HCOO]- 248.932341 148.7
[M+CH3COO]- 262.947991 181.2
[M+Na-2H]- 224.908806 139.7
[M]+ 203.93359142 150.3
[M]- 203.93468858 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