CID 69000

Diethyl dibutylmalonate

Structural Information

Molecular Formula

C₁₅H₂₈O₄

SMILES

CCCCC(CCCC)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C15H28O4/c1-5-9-11-15(12-10-6-2,13(16)18-7-3)14(17)19-8-4/h5-12H2,1-4H3

InChIKey

WHKKUUPZLWUOIW-UHFFFAOYSA-N

Compound name

diethyl 2,2-dibutylpropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 968
Patents: 272.19876 Da
Monoisotopic Mass: 4.7
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]+	273.20604	169.2
[M+Na]+	295.18798	173.4
[M-H]-	271.19148	168.4
[M+NH4]+	290.23258	185.8
[M+K]+	311.16192	172.9
[M+H-H2O]+	255.19602	163.6
[M+HCOO]-	317.19696	188.0
[M+CH3COO]-	331.21261	201.0
[M+Na-2H]-	293.17343	170.1
[M]+	272.19821	176.5
[M]-	272.19931	176.5

Literature stripe

literature stripe

Patent stripe

patents stripe