CID 7019541

2960-66-9

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

CCOC(=O)/C=C/C=O

InChI

InChI=1S/C6H8O3/c1-2-9-6(8)4-3-5-7/h3-5H,2H2,1H3/b4-3+

InChIKey

SDGAEBKMHIPSAC-ONEGZZNKSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 202
Patents: 128.04735 Da
Monoisotopic Mass: 0.2
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]+	129.054626	123.4
[M+Na]+	151.036568	131.4
[M-H]-	127.040074	123.9
[M+NH4]+	146.081173	145.6
[M+K]+	167.010508	131.3
[M+H-H2O]+	111.044610	119.0
[M+HCOO]-	173.045551	147.6
[M+CH3COO]-	187.061201	169.8
[M+Na-2H]-	149.022016	129.4
[M]+	128.04680142	126.2
[M]-	128.04789858	126.2

Literature stripe

literature stripe

Patent stripe

patents stripe