CID 96345

Tert-butyl ethyl malonate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCOC(=O)CC(=O)OC(C)(C)C

InChI

InChI=1S/C9H16O4/c1-5-12-7(10)6-8(11)13-9(2,3)4/h5-6H2,1-4H3

InChIKey

OCOBFMZGRJOSOU-UHFFFAOYSA-N

Compound name

3-O-tert-butyl 1-O-ethyl propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1605
Patents: 188.10486 Da
Monoisotopic Mass: 1.5
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]+	189.11214	141.9
[M+Na]+	211.09408	150.2
[M+NH4]+	206.13868	147.6
[M+K]+	227.06802	147.4
[M-H]-	187.09758	138.8
[M+Na-2H]-	209.07953	143.4
[M]+	188.10431	141.9
[M]-	188.10541	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe