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: 19
Patents: 260.0007 Da
Monoisotopic Mass: 2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	261.007976	149.2
[M+Na]+	282.989918	158.9
[M-H]-	258.993424	152.7
[M+NH4]+	278.034523	167.7
[M+K]+	298.963858	154.4
[M+H-H2O]+	242.997960	145.4
[M+HCOO]-	304.998901	162.8
[M+CH3COO]-	319.014551	193.4
[M+Na-2H]-	280.975366	151.7
[M]+	260.00015142	155.5
[M]-	260.00124858	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe