CID 3036771

Acetophenone, tetrachloro derivative

Structural Information

Molecular Formula
C8H4Cl4O
SMILES
C1=CC=C(C(=C1)C(=O)C(Cl)(Cl)Cl)Cl
InChI
InChI=1S/C8H4Cl4O/c9-6-4-2-1-3-5(6)7(13)8(10,11)12/h1-4H
InChIKey
VLTJQHYMIFWMOD-UHFFFAOYSA-N
Compound name
2,2,2-trichloro-1-(2-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

87
Patents

255.90163 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.908906 146.5
[M+Na]+ 278.890848 156.1
[M-H]- 254.894354 147.2
[M+NH4]+ 273.935453 164.2
[M+K]+ 294.864788 150.3
[M+H-H2O]+ 238.898890 144.2
[M+HCOO]- 300.899831 148.4
[M+CH3COO]- 314.915481 191.6
[M+Na-2H]- 276.876296 150.0
[M]+ 255.90108142 148.0
[M]- 255.90217858 148.0
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