CID 26132

2',3',4'-trichloroacetophenone

Structural Information

Molecular Formula
C8H5Cl3O
SMILES
CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl
InChI
InChI=1S/C8H5Cl3O/c1-4(12)5-2-3-6(9)8(11)7(5)10/h2-3H,1H3
InChIKey
BXJZZJYNVIDEKG-UHFFFAOYSA-N
Compound name
1-(2,3,4-trichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

7
References

132
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 137.0
[M+Na]+ 244.92982 148.6
[M-H]- 220.93332 139.7
[M+NH4]+ 239.97442 157.1
[M+K]+ 260.90376 143.0
[M+H-H2O]+ 204.93786 134.7
[M+HCOO]- 266.93880 146.2
[M+CH3COO]- 280.95445 187.9
[M+Na-2H]- 242.91527 140.3
[M]+ 221.94005 140.8
[M]- 221.94115 140.8
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