CID 23144053

856414-68-1

Structural Information

Molecular Formula

C₁₀H₁₆O₄

SMILES

CCOC(=O)CC(=O)C1CCOCC1

InChI

InChI=1S/C10H16O4/c1-2-14-10(12)7-9(11)8-3-5-13-6-4-8/h8H,2-7H2,1H3

InChIKey

HJFKRDIPKNVADD-UHFFFAOYSA-N

Compound name

ethyl 3-(oxan-4-yl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 200.10486 Da
Monoisotopic Mass: 0.6
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]+	201.11214	144.3
[M+Na]+	223.09408	148.2
[M-H]-	199.09758	147.4
[M+NH4]+	218.13868	161.6
[M+K]+	239.06802	149.5
[M+H-H2O]+	183.10212	138.2
[M+HCOO]-	245.10306	162.6
[M+CH3COO]-	259.11871	182.9
[M+Na-2H]-	221.07953	147.6
[M]+	200.10431	143.9
[M]-	200.10541	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe