CID 2736071

1-(3,5-dichlorophenyl)propane-1,2-dione

Structural Information

Molecular Formula
C9H6Cl2O2
SMILES
CC(=O)C(=O)C1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C9H6Cl2O2/c1-5(12)9(13)6-2-7(10)4-8(11)3-6/h2-4H,1H3
InChIKey
WWMMJQWHEMLODX-UHFFFAOYSA-N
Compound name
1-(3,5-dichlorophenyl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

215.97449 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.981766 136.9
[M+Na]+ 238.963708 147.4
[M-H]- 214.967214 140.6
[M+NH4]+ 234.008313 157.1
[M+K]+ 254.937648 142.8
[M+H-H2O]+ 198.971750 133.6
[M+HCOO]- 260.972691 150.8
[M+CH3COO]- 274.988341 186.2
[M+Na-2H]- 236.949156 140.4
[M]+ 215.97394142 141.0
[M]- 215.97503858 141.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe