CID 3015896

37136-39-3

Structural Information

Molecular Formula

C₁₂H₂₀O₅

SMILES

CCOC(=O)C(CC1CCCO1)C(=O)OCC

InChI

InChI=1S/C12H20O5/c1-3-15-11(13)10(12(14)16-4-2)8-9-6-5-7-17-9/h9-10H,3-8H2,1-2H3

InChIKey

DNNUDKVYVAZVKN-UHFFFAOYSA-N

Compound name

diethyl 2-(oxolan-2-ylmethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 244.13107 Da
Monoisotopic Mass: 1.7
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]+	245.138346	158.2
[M+Na]+	267.120288	161.9
[M-H]-	243.123794	161.2
[M+NH4]+	262.164893	175.5
[M+K]+	283.094228	163.5
[M+H-H2O]+	227.128330	152.3
[M+HCOO]-	289.129271	177.1
[M+CH3COO]-	303.144921	190.8
[M+Na-2H]-	265.105736	158.0
[M]+	244.13052142	161.3
[M]-	244.13161858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe