CID 66164

77-24-7

Structural Information

Molecular Formula

C₁₄H₂₆O₄

SMILES

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

InChI

InChI=1S/C14H26O4/c1-6-14(10-9-11(4)5,12(15)17-7-2)13(16)18-8-3/h11H,6-10H2,1-5H3

InChIKey

BSPKCYBRFKQSDQ-UHFFFAOYSA-N

Compound name

diethyl 2-ethyl-2-(3-methylbutyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 258.1831 Da
Monoisotopic Mass: 3.9
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]+	259.19038	163.1
[M+Na]+	281.17232	170.0
[M+NH4]+	276.21692	167.8
[M+K]+	297.14626	166.9
[M-H]-	257.17582	159.6
[M+Na-2H]-	279.15777	163.0
[M]+	258.18255	162.7
[M]-	258.18365	162.7

Literature stripe

literature stripe

Patent stripe

patents stripe