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: 83
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]+	129.05463	123.2
[M+Na]+	151.03657	131.0
[M-H]-	127.04007	123.9
[M+NH4]+	146.08117	145.3
[M+K]+	167.01051	131.3
[M+H-H2O]+	111.04461	119.0
[M+HCOO]-	173.04555	146.5
[M+CH3COO]-	187.06120	171.4
[M+Na-2H]-	149.02202	128.1
[M]+	128.04680	125.5
[M]-	128.04790	125.5

Literature stripe

literature stripe

Patent stripe

patents stripe