CID 138786

Amyl acetoacetate

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCCCCOC(=O)CC(=O)C

InChI

InChI=1S/C9H16O3/c1-3-4-5-6-12-9(11)7-8(2)10/h3-7H2,1-2H3

InChIKey

IDZAUPYMMSSVHP-UHFFFAOYSA-N

Compound name

pentyl 3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 680
Patents: 172.10994 Da
Monoisotopic Mass: 1.7
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]+	173.117216	139.2
[M+Na]+	195.099158	145.4
[M-H]-	171.102664	139.2
[M+NH4]+	190.143763	159.6
[M+K]+	211.073098	145.6
[M+H-H2O]+	155.107200	134.2
[M+HCOO]-	217.108141	161.2
[M+CH3COO]-	231.123791	181.4
[M+Na-2H]-	193.084606	142.3
[M]+	172.10939142	143.3
[M]-	172.11048858	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe