CID 6421788

76240-19-2

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CCO/C=C/C(=O)C(=O)OCC

InChI

InChI=1S/C8H12O4/c1-3-11-6-5-7(9)8(10)12-4-2/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey

XPBYGYFJOZXYOE-AATRIKPKSA-N

Compound name

ethyl (E)-4-ethoxy-2-oxobut-3-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 100
Patents: 172.07356 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]+	173.080836	135.7
[M+Na]+	195.062778	142.6
[M-H]-	171.066284	135.9
[M+NH4]+	190.107383	156.0
[M+K]+	211.036718	142.9
[M+H-H2O]+	155.070820	130.8
[M+HCOO]-	217.071761	158.5
[M+CH3COO]-	231.087411	178.8
[M+Na-2H]-	193.048226	139.4
[M]+	172.07301142	140.1
[M]-	172.07410858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe