CID 13871

1,2,3,4-tetrachloro-5-methylbenzene

Structural Information

Molecular Formula
C7H4Cl4
SMILES
CC1=CC(=C(C(=C1Cl)Cl)Cl)Cl
InChI
InChI=1S/C7H4Cl4/c1-3-2-4(8)6(10)7(11)5(3)9/h2H,1H3
InChIKey
ZLELNPSBDOUFHN-UHFFFAOYSA-N
Compound name
1,2,3,4-tetrachloro-5-methylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

449
Patents

227.90671 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.913986 139.0
[M+Na]+ 250.895928 151.0
[M-H]- 226.899434 139.9
[M+NH4]+ 245.940533 158.5
[M+K]+ 266.869868 145.0
[M+H-H2O]+ 210.903970 137.3
[M+HCOO]- 272.904911 143.1
[M+CH3COO]- 286.920561 190.6
[M+Na-2H]- 248.881376 141.6
[M]+ 227.90616142 141.3
[M]- 227.90725858 141.3
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