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 149.2
[M+Na]+ 282.98992 158.9
[M-H]- 258.99342 152.7
[M+NH4]+ 278.03452 167.7
[M+K]+ 298.96386 154.4
[M+H-H2O]+ 242.99796 145.4
[M+HCOO]- 304.99890 162.8
[M+CH3COO]- 319.01455 193.4
[M+Na-2H]- 280.97537 151.7
[M]+ 260.00015 155.5
[M]- 260.00125 155.5
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