CID 12103

3-chlorobenzyl chloride

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

10
References

2168
Patents

159.98465 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.99193 126.2
[M+Na]+ 182.97387 142.3
[M+NH4]+ 178.01847 137.1
[M+K]+ 198.94781 133.4
[M-H]- 158.97737 129.7
[M+Na-2H]- 180.95932 135.5
[M]+ 159.98410 130.3
[M]- 159.98520 130.3
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