CID 458161

Diethyl 2-(2-phenoxyethyl)propanedioate

Structural Information

Molecular Formula

C₁₅H₂₀O₅

SMILES

CCOC(=O)C(CCOC1=CC=CC=C1)C(=O)OCC

InChI

InChI=1S/C15H20O5/c1-3-18-14(16)13(15(17)19-4-2)10-11-20-12-8-6-5-7-9-12/h5-9,13H,3-4,10-11H2,1-2H3

InChIKey

BQUSNYYTAGCIAX-UHFFFAOYSA-N

Compound name

diethyl 2-(2-phenoxyethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 280.13107 Da
Monoisotopic Mass: 2.9
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]+	281.138346	165.6
[M+Na]+	303.120288	170.1
[M-H]-	279.123794	168.3
[M+NH4]+	298.164893	181.0
[M+K]+	319.094228	169.7
[M+H-H2O]+	263.128330	158.3
[M+HCOO]-	325.129271	186.7
[M+CH3COO]-	339.144921	198.9
[M+Na-2H]-	301.105736	167.0
[M]+	280.13052142	171.5
[M]-	280.13161858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe