CID 78939

Diethyl sec-butylethylmalonate

Structural Information

Molecular Formula

C₁₃H₂₄O₄

SMILES

CCC(C)C(CC)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C13H24O4/c1-6-10(5)13(7-2,11(14)16-8-3)12(15)17-9-4/h10H,6-9H2,1-5H3

InChIKey

WZFGIKMWBJCRBU-UHFFFAOYSA-N

Compound name

diethyl 2-butan-2-yl-2-ethylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 244.16747 Da
Monoisotopic Mass: 3.5
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	158.8
[M+Na]+	267.15669	165.9
[M+NH4]+	262.20129	163.6
[M+K]+	283.13063	163.0
[M-H]-	243.16019	155.3
[M+Na-2H]-	265.14214	159.0
[M]+	244.16692	158.4
[M]-	244.16802	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe