CID 66389

Ethyl 3,3-diethoxypropionate

Structural Information

Molecular Formula

C₉H₁₈O₄

SMILES

CCOC(CC(=O)OCC)OCC

InChI

InChI=1S/C9H18O4/c1-4-11-8(10)7-9(12-5-2)13-6-3/h9H,4-7H2,1-3H3

InChIKey

SIALOQYKFQEKOG-UHFFFAOYSA-N

Compound name

ethyl 3,3-diethoxypropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 948
Patents: 190.12051 Da
Monoisotopic Mass: 1.0
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]+	191.12779	143.6
[M+Na]+	213.10973	149.5
[M-H]-	189.11323	143.5
[M+NH4]+	208.15433	163.3
[M+K]+	229.08367	150.7
[M+H-H2O]+	173.11777	138.3
[M+HCOO]-	235.11871	165.7
[M+CH3COO]-	249.13436	184.3
[M+Na-2H]-	211.09518	146.7
[M]+	190.11996	149.9
[M]-	190.12106	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe