CID 12966

Diethyl isopropylmalonate

Structural Information

Molecular Formula

C₁₀H₁₈O₄

SMILES

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

InChI

InChI=1S/C10H18O4/c1-5-13-9(11)8(7(3)4)10(12)14-6-2/h7-8H,5-6H2,1-4H3

InChIKey

BYQFBFWERHXONI-UHFFFAOYSA-N

Compound name

diethyl 2-propan-2-ylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1634
Patents: 202.12051 Da
Monoisotopic Mass: 2.2
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]+	203.12779	146.6
[M+Na]+	225.10973	154.2
[M+NH4]+	220.15433	152.0
[M+K]+	241.08367	151.5
[M-H]-	201.11323	143.6
[M+Na-2H]-	223.09518	147.1
[M]+	202.11996	146.3
[M]-	202.12106	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe