CID 3079098

Diethyl (4-cyanophenoxy)propanedioate

Structural Information

Molecular Formula

C₁₄H₁₅NO₅

SMILES

CCOC(=O)C(C(=O)OCC)OC1=CC=C(C=C1)C#N

InChI

InChI=1S/C14H15NO5/c1-3-18-13(16)12(14(17)19-4-2)20-11-7-5-10(9-15)6-8-11/h5-8,12H,3-4H2,1-2H3

InChIKey

FHRDAHVQOKFHOQ-UHFFFAOYSA-N

Compound name

diethyl 2-(4-cyanophenoxy)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.09503 Da
Monoisotopic Mass: 2.4
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]+	278.102306	161.9
[M+Na]+	300.084248	169.8
[M-H]-	276.087754	164.7
[M+NH4]+	295.128853	176.0
[M+K]+	316.058188	168.6
[M+H-H2O]+	260.092290	148.5
[M+HCOO]-	322.093231	179.9
[M+CH3COO]-	336.108881	208.9
[M+Na-2H]-	298.069696	163.1
[M]+	277.09448142	161.9
[M]-	277.09557858	161.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.