CID 107187

Methyl 2-acetylpent-4-enoate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

CC(=O)C(CC=C)C(=O)OC

InChI

InChI=1S/C8H12O3/c1-4-5-7(6(2)9)8(10)11-3/h4,7H,1,5H2,2-3H3

InChIKey

ZPODYHCGBAQQKD-UHFFFAOYSA-N

Compound name

methyl 2-acetylpent-4-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 156.07864 Da
Monoisotopic Mass: 1.1
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	134.4
[M+Na]+	179.06786	143.3
[M+NH4]+	174.11246	140.6
[M+K]+	195.04180	139.6
[M-H]-	155.07136	132.0
[M+Na-2H]-	177.05331	136.2
[M]+	156.07809	134.5
[M]-	156.07919	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe