CID 97705

20962-70-3

Structural Information

Molecular Formula

C₁₀H₁₆O₃

SMILES

CCOC(=O)C(CC(=C)C)C(=O)C

InChI

InChI=1S/C10H16O3/c1-5-13-10(12)9(8(4)11)6-7(2)3/h9H,2,5-6H2,1,3-4H3

InChIKey

DVIFNSDZOSQUGX-UHFFFAOYSA-N

Compound name

ethyl 2-acetyl-4-methylpent-4-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 47
Patents: 184.10994 Da
Monoisotopic Mass: 2.3
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]+	185.117216	141.7
[M+Na]+	207.099158	147.5
[M-H]-	183.102664	141.8
[M+NH4]+	202.143763	161.5
[M+K]+	223.073098	147.7
[M+H-H2O]+	167.107200	136.9
[M+HCOO]-	229.108141	161.7
[M+CH3COO]-	243.123791	185.3
[M+Na-2H]-	205.084606	141.9
[M]+	184.10939142	144.2
[M]-	184.11048858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe