CID 14939

1,3,5-trichloro-2-(chloromethyl)benzene

Structural Information

Molecular Formula
C7H4Cl4
SMILES
C1=C(C=C(C(=C1Cl)CCl)Cl)Cl
InChI
InChI=1S/C7H4Cl4/c8-3-5-6(10)1-4(9)2-7(5)11/h1-2H,3H2
InChIKey
NJQRKFOZZUIMGW-UHFFFAOYSA-N
Compound name
1,3,5-trichloro-2-(chloromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

476
Patents

227.90671 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.913986 139.6
[M+Na]+ 250.895928 150.8
[M-H]- 226.899434 140.2
[M+NH4]+ 245.940533 158.8
[M+K]+ 266.869868 144.7
[M+H-H2O]+ 210.903970 137.6
[M+HCOO]- 272.904911 143.6
[M+CH3COO]- 286.920561 189.5
[M+Na-2H]- 248.881376 142.8
[M]+ 227.90616142 141.5
[M]- 227.90725858 141.5
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