CID 107187

3897-04-9

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

2
Annotation Hits: 0
References: 18
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]+	157.085916	132.6
[M+Na]+	179.067858	139.3
[M-H]-	155.071364	132.9
[M+NH4]+	174.112463	153.5
[M+K]+	195.041798	139.6
[M+H-H2O]+	139.075900	128.0
[M+HCOO]-	201.076841	154.2
[M+CH3COO]-	215.092491	178.3
[M+Na-2H]-	177.053306	135.1
[M]+	156.07809142	135.0
[M]-	156.07918858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe