CID 13069496

Ethyl 4-(2-chlorophenyl)-3-oxobutanoate

Structural Information

Molecular Formula

C₁₂H₁₃ClO₃

SMILES

CCOC(=O)CC(=O)CC1=CC=CC=C1Cl

InChI

InChI=1S/C12H13ClO3/c1-2-16-12(15)8-10(14)7-9-5-3-4-6-11(9)13/h3-6H,2,7-8H2,1H3

InChIKey

ZZYFGEUHEVFLEF-UHFFFAOYSA-N

Compound name

ethyl 4-(2-chlorophenyl)-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 240.05533 Da
Monoisotopic Mass: 2.6
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]+	241.06261	149.9
[M+Na]+	263.04455	157.9
[M-H]-	239.04805	153.5
[M+NH4]+	258.08915	168.4
[M+K]+	279.01849	154.5
[M+H-H2O]+	223.05259	144.7
[M+HCOO]-	285.05353	168.1
[M+CH3COO]-	299.06918	190.6
[M+Na-2H]-	261.03000	153.1
[M]+	240.05478	155.0
[M]-	240.05588	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe