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

2
Annotation Hits: 0
References: 1517
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]+	189.112136	141.1
[M+Na]+	211.094078	147.9
[M-H]-	187.097584	141.5
[M+NH4]+	206.138683	161.2
[M+K]+	227.068018	149.0
[M+H-H2O]+	171.102120	136.8
[M+HCOO]-	233.103061	161.9
[M+CH3COO]-	247.118711	182.3
[M+Na-2H]-	209.079526	145.2
[M]+	188.10431142	146.1
[M]-	188.10540858	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe