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

2
Annotation Hits: 0
References: 2
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]+	245.174746	159.3
[M+Na]+	267.156688	164.1
[M-H]-	243.160194	159.0
[M+NH4]+	262.201293	176.9
[M+K]+	283.130628	164.7
[M+H-H2O]+	227.164730	154.3
[M+HCOO]-	289.165671	177.8
[M+CH3COO]-	303.181321	195.9
[M+Na-2H]-	265.142136	160.1
[M]+	244.16692142	165.2
[M]-	244.16801858	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe