CID 5140436

Butyl ethyl malonate

Structural Information

Molecular Formula

C₉H₁₆O₄

SMILES

CCCCOC(=O)CC(=O)OCC

InChI

InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3

InChIKey

IHVVZSPWQJWRDV-UHFFFAOYSA-N

Compound name

3-O-butyl 1-O-ethyl propanedioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 525
Patents: 188.10486 Da
Monoisotopic Mass: 1.8
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	142.4
[M+Na]+	211.09408	150.9
[M+NH4]+	206.13868	148.2
[M+K]+	227.06802	146.8
[M-H]-	187.09758	139.9
[M+Na-2H]-	209.07953	143.9
[M]+	188.10431	142.5
[M]-	188.10541	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe