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

1
Annotation Hits: 0
References: 22
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]+	223.09648	148.5
[M+Na]+	245.07842	154.5
[M-H]-	221.08192	151.7
[M+NH4]+	240.12302	166.4
[M+K]+	261.05236	153.8
[M+H-H2O]+	205.08646	141.9
[M+HCOO]-	267.08740	171.4
[M+CH3COO]-	281.10305	187.7
[M+Na-2H]-	243.06387	152.6
[M]+	222.08865	152.5
[M]-	222.08975	152.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe