CID 95389

Ethyl acetylphenylacetate

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CCOC(=O)C(C1=CC=CC=C1)C(=O)C

InChI

InChI=1S/C12H14O3/c1-3-15-12(14)11(9(2)13)10-7-5-4-6-8-10/h4-8,11H,3H2,1-2H3

InChIKey

PWRUKIPYVGHRFL-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-2-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 315
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]+	207.101576	145.4
[M+Na]+	229.083518	151.3
[M-H]-	205.087024	148.8
[M+NH4]+	224.128123	164.0
[M+K]+	245.057458	150.5
[M+H-H2O]+	189.091560	139.2
[M+HCOO]-	251.092501	167.1
[M+CH3COO]-	265.108151	186.6
[M+Na-2H]-	227.068966	148.3
[M]+	206.09375142	147.4
[M]-	206.09484858	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe