CID 80451

Ethyl 4-oxo-4-phenylbutyrate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCOC(=O)CCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H14O3/c1-2-15-12(14)9-8-11(13)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3

InChIKey

BRUOEHVDTAORQY-UHFFFAOYSA-N

Compound name

ethyl 4-oxo-4-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 139
Patents: 206.0943 Da
Monoisotopic Mass: 2.0
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]+	207.10158	145.9
[M+Na]+	229.08352	157.3
[M+NH4]+	224.12812	153.2
[M+K]+	245.05746	151.5
[M-H]-	205.08702	146.8
[M+Na-2H]-	227.06897	151.6
[M]+	206.09375	147.6
[M]-	206.09485	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe