CID 2874620

52240-25-2

Structural Information

Molecular Formula

C₁₁H₁₁ClO₃

SMILES

CC(CC(=O)O)C(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H11ClO3/c1-7(6-10(13)14)11(15)8-2-4-9(12)5-3-8/h2-5,7H,6H2,1H3,(H,13,14)

InChIKey

SSAOBKRLGFAMTI-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 25
Patents: 226.03967 Da
Monoisotopic Mass: 2.2
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]+	227.046946	145.0
[M+Na]+	249.028888	152.6
[M-H]-	225.032394	147.4
[M+NH4]+	244.073493	163.2
[M+K]+	265.002828	149.1
[M+H-H2O]+	209.036930	140.5
[M+HCOO]-	271.037871	161.1
[M+CH3COO]-	285.053521	186.6
[M+Na-2H]-	247.014336	147.0
[M]+	226.03912142	147.3
[M]-	226.04021858	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe