CID 96236

7153-16-4

Structural Information

Molecular Formula

C₁₂H₂₂O₆

SMILES

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

InChI

InChI=1S/C12H22O6/c1-5-15-9(11(13)17-7-3)10(16-6-2)12(14)18-8-4/h9-10H,5-8H2,1-4H3

InChIKey

KWALRSPAGVOALG-UHFFFAOYSA-N

Compound name

diethyl 2,3-diethoxybutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 262.14163 Da
Monoisotopic Mass: 1.3
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]+	263.148906	161.1
[M+Na]+	285.130848	165.4
[M-H]-	261.134354	160.6
[M+NH4]+	280.175453	177.5
[M+K]+	301.104788	167.4
[M+H-H2O]+	245.138890	155.1
[M+HCOO]-	307.139831	180.8
[M+CH3COO]-	321.155481	197.5
[M+Na-2H]-	283.116296	160.3
[M]+	262.14108142	169.3
[M]-	262.14217858	169.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe