CID 11138577

Ethyl 4,4-diethoxy-3-oxobutanoate

Structural Information

Molecular Formula

C₁₀H₁₈O₅

SMILES

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

InChI

InChI=1S/C10H18O5/c1-4-13-9(12)7-8(11)10(14-5-2)15-6-3/h10H,4-7H2,1-3H3

InChIKey

HYVRRAANXHHPGH-UHFFFAOYSA-N

Compound name

ethyl 4,4-diethoxy-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 171
Patents: 218.11542 Da
Monoisotopic Mass: 0.9
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]+	219.12270	149.2
[M+Na]+	241.10464	154.6
[M-H]-	217.10814	149.0
[M+NH4]+	236.14924	167.5
[M+K]+	257.07858	156.0
[M+H-H2O]+	201.11268	143.6
[M+HCOO]-	263.11362	170.4
[M+CH3COO]-	277.12927	189.3
[M+Na-2H]-	239.09009	150.6
[M]+	218.11487	155.9
[M]-	218.11597	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe