CID 41326

55114-29-9

Structural Information

Molecular Formula

C₁₂H₂₂O₄

SMILES

CCCCC(C)(C(=O)OCC)C(=O)OCC

InChI

InChI=1S/C12H22O4/c1-5-8-9-12(4,10(13)15-6-2)11(14)16-7-3/h5-9H2,1-4H3

InChIKey

VRSFJMZKROGYJJ-UHFFFAOYSA-N

Compound name

diethyl 2-butyl-2-methylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 998
Patents: 230.15181 Da
Monoisotopic Mass: 3.2
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]+	231.159086	155.1
[M+Na]+	253.141028	160.6
[M-H]-	229.144534	154.9
[M+NH4]+	248.185633	173.4
[M+K]+	269.114968	160.9
[M+H-H2O]+	213.149070	150.2
[M+HCOO]-	275.150011	174.9
[M+CH3COO]-	289.165661	192.0
[M+Na-2H]-	251.126476	157.6
[M]+	230.15126142	161.3
[M]-	230.15235858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe