CID 3574547

Acetoxymethyl vinyl ketone

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

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

InChI

InChI=1S/C6H8O3/c1-3-6(8)4-9-5(2)7/h3H,1,4H2,2H3

InChIKey

GZNCCNHJQSRXNU-UHFFFAOYSA-N

Compound name

2-oxobut-3-enyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 109
Patents: 128.04735 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]+	129.054626	123.2
[M+Na]+	151.036568	131.0
[M-H]-	127.040074	123.9
[M+NH4]+	146.081173	145.3
[M+K]+	167.010508	131.3
[M+H-H2O]+	111.044610	119.0
[M+HCOO]-	173.045551	146.5
[M+CH3COO]-	187.061201	171.4
[M+Na-2H]-	149.022016	128.1
[M]+	128.04680142	125.5
[M]-	128.04789858	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe