CID 75052

3-chlorobenzotrichloride

Structural Information

Molecular Formula
C7H4Cl4
SMILES
C1=CC(=CC(=C1)Cl)C(Cl)(Cl)Cl
InChI
InChI=1S/C7H4Cl4/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
InChIKey
ZVPXXRHACIEOFJ-UHFFFAOYSA-N
Compound name
1-chloro-3-(trichloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

95
Patents

227.90671 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.913986 141.9
[M+Na]+ 250.895928 151.8
[M-H]- 226.899434 142.3
[M+NH4]+ 245.940533 160.6
[M+K]+ 266.869868 145.9
[M+H-H2O]+ 210.903970 139.4
[M+HCOO]- 272.904911 144.4
[M+CH3COO]- 286.920561 187.2
[M+Na-2H]- 248.881376 146.7
[M]+ 227.90616142 142.6
[M]- 227.90725858 142.6
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