CID 69001

Diethyl butylethylmalonate

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCCCC(CC)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C13H24O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h5-10H2,1-4H3

InChIKey

OPFFBDXXUZAUAK-UHFFFAOYSA-N

Compound name

diethyl 2-butyl-2-ethylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 244.16747 Da
Monoisotopic Mass: 3.6
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]+	245.17475	159.1
[M+Na]+	267.15669	166.5
[M+NH4]+	262.20129	164.1
[M+K]+	283.13063	162.8
[M-H]-	243.16019	155.8
[M+Na-2H]-	265.14214	159.6
[M]+	244.16692	158.9
[M]-	244.16802	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe