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

9271
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.