CID 79384

Diethyl isopentylmalonate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

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

InChI

InChI=1S/C12H22O4/c1-5-15-11(13)10(8-7-9(3)4)12(14)16-6-2/h9-10H,5-8H2,1-4H3

InChIKey

MPJCIHOJXMCSIM-UHFFFAOYSA-N

Compound name

diethyl 2-(3-methylbutyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 144
Patents: 230.15181 Da
Monoisotopic Mass: 3.1
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]+	231.15909	156.1
[M+Na]+	253.14103	160.7
[M-H]-	229.14453	155.8
[M+NH4]+	248.18563	174.1
[M+K]+	269.11497	161.6
[M+H-H2O]+	213.14907	150.6
[M+HCOO]-	275.15001	175.5
[M+CH3COO]-	289.16566	193.5
[M+Na-2H]-	251.12648	155.2
[M]+	230.15126	161.5
[M]-	230.15236	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe