CID 252345

Diethyl decylmalonate

Structural Information

Molecular Formula

C₁₇H₃₂O₄

SMILES

CCCCCCCCCCC(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C17H32O4/c1-4-7-8-9-10-11-12-13-14-15(16(18)20-5-2)17(19)21-6-3/h15H,4-14H2,1-3H3

InChIKey

PAMYCOKKVLYDHI-UHFFFAOYSA-N

Compound name

diethyl 2-decylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 300.23007 Da
Monoisotopic Mass: 6.1
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]+	301.23735	179.6
[M+Na]+	323.21929	182.3
[M-H]-	299.22279	178.1
[M+NH4]+	318.26389	194.8
[M+K]+	339.19323	181.3
[M+H-H2O]+	283.22733	173.0
[M+HCOO]-	345.22827	198.2
[M+CH3COO]-	359.24392	207.4
[M+Na-2H]-	321.20474	177.2
[M]+	300.22952	187.4
[M]-	300.23062	187.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe