CID 11906

2-chlorobenzyl chloride

Structural Information

Molecular Formula
C7H6Cl2
SMILES
C1=CC=C(C(=C1)CCl)Cl
InChI
InChI=1S/C7H6Cl2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2
InChIKey
BASMANVIUSSIIM-UHFFFAOYSA-N
Compound name
1-chloro-2-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

5366
Patents

159.98465 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.991926 126.0
[M+Na]+ 182.973868 136.4
[M-H]- 158.977374 129.2
[M+NH4]+ 178.018473 148.4
[M+K]+ 198.947808 131.5
[M+H-H2O]+ 142.981910 122.7
[M+HCOO]- 204.982851 141.5
[M+CH3COO]- 218.998501 175.4
[M+Na-2H]- 180.959316 133.5
[M]+ 159.98410142 128.5
[M]- 159.98519858 128.5
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