CID 80167

Diethyl pentylmalonate

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCCCCC(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C12H22O4/c1-4-7-8-9-10(11(13)15-5-2)12(14)16-6-3/h10H,4-9H2,1-3H3

InChIKey

OQFYXOBMUBGANU-UHFFFAOYSA-N

Compound name

diethyl 2-pentylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 189
Patents: 230.15181 Da
Monoisotopic Mass: 3.4
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	156.3
[M+Na]+	253.14103	161.1
[M-H]-	229.14453	155.8
[M+NH4]+	248.18563	174.4
[M+K]+	269.11497	161.4
[M+H-H2O]+	213.14907	150.7
[M+HCOO]-	275.15001	176.6
[M+CH3COO]-	289.16566	192.5
[M+Na-2H]-	251.12648	156.6
[M]+	230.15126	162.3
[M]-	230.15236	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe