CID 3016245

Ethyl 4-ethoxy-3-oxobutanoate

Structural Information

Molecular Formula

C₈H₁₄O₄

SMILES

CCOCC(=O)CC(=O)OCC

InChI

InChI=1S/C8H14O4/c1-3-11-6-7(9)5-8(10)12-4-2/h3-6H2,1-2H3

InChIKey

RQCOPVYEHVOEMR-UHFFFAOYSA-N

Compound name

ethyl 4-ethoxy-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 96
Patents: 174.0892 Da
Monoisotopic Mass: 0.5
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]+	175.096476	137.2
[M+Na]+	197.078418	143.8
[M-H]-	173.081924	137.3
[M+NH4]+	192.123023	157.5
[M+K]+	213.052358	144.7
[M+H-H2O]+	157.086460	132.2
[M+HCOO]-	219.087401	159.8
[M+CH3COO]-	233.103051	180.4
[M+Na-2H]-	195.063866	140.9
[M]+	174.08865142	142.4
[M]-	174.08974858	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe