CID 72870

2,2-dichloroacetophenone

Structural Information

Molecular Formula
C8H6Cl2O
SMILES
C1=CC=C(C=C1)C(=O)C(Cl)Cl
InChI
InChI=1S/C8H6Cl2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,8H
InChIKey
CERJZAHSUZVMCH-UHFFFAOYSA-N
Compound name
2,2-dichloro-1-phenylethanone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

10
References

12398
Patents

187.97957 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.986846 132.5
[M+Na]+ 210.968788 141.3
[M-H]- 186.972294 135.6
[M+NH4]+ 206.013393 153.2
[M+K]+ 226.942728 136.9
[M+H-H2O]+ 170.976830 128.9
[M+HCOO]- 232.977771 146.3
[M+CH3COO]- 246.993421 179.9
[M+Na-2H]- 208.954236 137.8
[M]+ 187.97902142 134.7
[M]- 187.98011858 134.7
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