CID 50230

68683-30-7

Structural Information

Molecular Formula

C₁₂H₁₃ClO₃

SMILES

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

InChI

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

InChIKey

VEDDRPPPVHQCQB-UHFFFAOYSA-N

Compound name

1-phenylethyl 2-chloro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
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	149.8
[M+Na]+	263.04455	156.4
[M-H]-	239.04805	153.2
[M+NH4]+	258.08915	167.9
[M+K]+	279.01849	154.0
[M+H-H2O]+	223.05259	144.7
[M+HCOO]-	285.05353	166.2
[M+CH3COO]-	299.06918	191.3
[M+Na-2H]-	261.03000	151.3
[M]+	240.05478	153.4
[M]-	240.05588	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe