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

22
Patents

227.90671 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.91399 139.6
[M+Na]+ 250.89593 150.8
[M-H]- 226.89943 140.2
[M+NH4]+ 245.94053 158.8
[M+K]+ 266.86987 144.7
[M+H-H2O]+ 210.90397 137.6
[M+HCOO]- 272.90491 143.6
[M+CH3COO]- 286.92056 189.5
[M+Na-2H]- 248.88138 142.8
[M]+ 227.90616 141.5
[M]- 227.90726 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