CID 86725683

Methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate

Structural Information

Molecular Formula
C11H10Cl2O3
SMILES
COC(=O)CC(=O)CC1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C11H10Cl2O3/c1-16-11(15)6-10(14)4-7-2-8(12)5-9(13)3-7/h2-3,5H,4,6H2,1H3
InChIKey
HWRKQTYMMFZMDH-UHFFFAOYSA-N
Compound name
methyl 4-(3,5-dichlorophenyl)-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

260.0007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.00798 150.7
[M+Na]+ 282.98992 164.4
[M+NH4]+ 278.03452 158.5
[M+K]+ 298.96386 157.7
[M-H]- 258.99342 151.6
[M+Na-2H]- 280.97537 156.4
[M]+ 260.00015 153.4
[M]- 260.00125 153.4
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