CID 75841

3',4'-dichloroacetophenone

Structural Information

Molecular Formula
C8H6Cl2O
SMILES
CC(=O)C1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C8H6Cl2O/c1-5(11)6-2-3-7(9)8(10)4-6/h2-4H,1H3
InChIKey
WBPAOUHWPONFEQ-UHFFFAOYSA-N
Compound name
1-(3,4-dichlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

1434
Patents

187.97957 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.98685 131.3
[M+Na]+ 210.96879 142.3
[M-H]- 186.97229 135.0
[M+NH4]+ 206.01339 152.8
[M+K]+ 226.94273 137.5
[M+H-H2O]+ 170.97683 128.2
[M+HCOO]- 232.97777 146.1
[M+CH3COO]- 246.99342 181.3
[M+Na-2H]- 208.95424 136.5
[M]+ 187.97902 134.8
[M]- 187.98012 134.8
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