CID 3016246

41051-18-7

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CCOC(=O)CC(=O)COC1=CC=CC=C1

InChI

InChI=1S/C12H14O4/c1-2-15-12(14)8-10(13)9-16-11-6-4-3-5-7-11/h3-7H,2,8-9H2,1H3

InChIKey

SEZPICVFXSJZBS-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-4-phenoxybutanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 222.0892 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]+	223.096476	148.5
[M+Na]+	245.078418	154.5
[M-H]-	221.081924	151.7
[M+NH4]+	240.123023	166.4
[M+K]+	261.052358	153.8
[M+H-H2O]+	205.086460	141.9
[M+HCOO]-	267.087401	171.4
[M+CH3COO]-	281.103051	187.7
[M+Na-2H]-	243.063866	152.6
[M]+	222.08865142	152.5
[M]-	222.08974858	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe