CID 74022

1,2,4-trichloro-3-(chloromethyl)benzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

227.90671 Da
Monoisotopic Mass

4.1
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

No literature data available for this compound.

Patent stripe

patents stripe