CID 529770

Allyl levulinate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

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

InChI

InChI=1S/C8H12O3/c1-3-6-11-8(10)5-4-7(2)9/h3H,1,4-6H2,2H3

InChIKey

NETFSRNRGBJVMU-UHFFFAOYSA-N

Compound name

prop-2-enyl 4-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 255
Patents: 156.07864 Da
Monoisotopic Mass: 0.3
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]+	157.08592	132.7
[M+Na]+	179.06786	139.7
[M-H]-	155.07136	133.0
[M+NH4]+	174.11246	153.7
[M+K]+	195.04180	139.4
[M+H-H2O]+	139.07590	128.0
[M+HCOO]-	201.07684	155.3
[M+CH3COO]-	215.09249	177.4
[M+Na-2H]-	177.05331	136.4
[M]+	156.07809	135.7
[M]-	156.07919	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe