CID 95398

1540-28-9

Structural Information

Molecular Formula

C₉H₁₆O₃

SMILES

CCCC(C(=O)C)C(=O)OCC

InChI

InChI=1S/C9H16O3/c1-4-6-8(7(3)10)9(11)12-5-2/h8H,4-6H2,1-3H3

InChIKey

VHOACUZAQKMOEQ-UHFFFAOYSA-N

Compound name

ethyl 2-acetylpentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 187
Patents: 172.10994 Da
Monoisotopic Mass: 1.8
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	139.1
[M+Na]+	195.099158	145.2
[M-H]-	171.102664	139.3
[M+NH4]+	190.143763	159.5
[M+K]+	211.073098	145.8
[M+H-H2O]+	155.107200	134.3
[M+HCOO]-	217.108141	160.2
[M+CH3COO]-	231.123791	182.2
[M+Na-2H]-	193.084606	141.0
[M]+	172.10939142	142.6
[M]-	172.11048858	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe