CID 20250

2,2',4'-trichloroacetophenone

Structural Information

Molecular Formula
C8H5Cl3O
SMILES
C1=CC(=C(C=C1Cl)Cl)C(=O)CCl
InChI
InChI=1S/C8H5Cl3O/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3H,4H2
InChIKey
VYWPPRLJNVHPEU-UHFFFAOYSA-N
Compound name
2-chloro-1-(2,4-dichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

11
References

603
Patents

221.9406 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.94788 137.9
[M+Na]+ 244.92982 148.5
[M-H]- 220.93332 140.2
[M+NH4]+ 239.97442 157.7
[M+K]+ 260.90376 142.8
[M+H-H2O]+ 204.93786 135.2
[M+HCOO]- 266.93880 147.0
[M+CH3COO]- 280.95445 186.8
[M+Na-2H]- 242.91527 141.8
[M]+ 221.94005 141.3
[M]- 221.94115 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