CID 7723

1-chloro-4-(chloromethyl)benzene

Structural Information

Molecular Formula
C7H6Cl2
SMILES
C1=CC(=CC=C1CCl)Cl
InChI
InChI=1S/C7H6Cl2/c8-5-6-1-3-7(9)4-2-6/h1-4H,5H2
InChIKey
JQZAEUFPPSRDOP-UHFFFAOYSA-N
Compound name
1-chloro-4-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

9
References

8228
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 126.0
[M+Na]+ 182.97387 136.4
[M-H]- 158.97737 129.2
[M+NH4]+ 178.01847 148.4
[M+K]+ 198.94781 131.5
[M+H-H2O]+ 142.98191 122.7
[M+HCOO]- 204.98285 141.5
[M+CH3COO]- 218.99850 175.4
[M+Na-2H]- 180.95932 133.5
[M]+ 159.98410 128.5
[M]- 159.98520 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