CID 67244

Diethyl butylmalonate

Structural Information

Molecular Formula

C₁₁H₂₀O₄

SMILES

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

InChI

InChI=1S/C11H20O4/c1-4-7-8-9(10(12)14-5-2)11(13)15-6-3/h9H,4-8H2,1-3H3

InChIKey

RPNFNBGRHCUORR-UHFFFAOYSA-N

Compound name

diethyl 2-butylpropanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2121
Patents: 216.13615 Da
Monoisotopic Mass: 2.9
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]+	217.143426	151.6
[M+Na]+	239.125368	156.8
[M-H]-	215.128874	151.3
[M+NH4]+	234.169973	170.2
[M+K]+	255.099308	157.4
[M+H-H2O]+	199.133410	146.1
[M+HCOO]-	261.134351	172.2
[M+CH3COO]-	275.150001	189.6
[M+Na-2H]-	237.110816	152.4
[M]+	216.13560142	157.2
[M]-	216.13669858	157.2

Literature stripe

literature stripe

Patent stripe

patents stripe