CID 78656

Ethyl 3-oxopentanoate

Structural Information

Molecular Formula

C₇H₁₂O₃

SMILES

CCC(=O)CC(=O)OCC

InChI

InChI=1S/C7H12O3/c1-3-6(8)5-7(9)10-4-2/h3-5H2,1-2H3

InChIKey

UDRCONFHWYGWFI-UHFFFAOYSA-N

Compound name

ethyl 3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2659
Patents: 144.07864 Da
Monoisotopic Mass: 0.7
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]+	145.08592	129.7
[M+Na]+	167.06786	136.8
[M-H]-	143.07136	130.1
[M+NH4]+	162.11246	151.3
[M+K]+	183.04180	137.5
[M+H-H2O]+	127.07590	125.2
[M+HCOO]-	189.07684	152.4
[M+CH3COO]-	203.09249	175.3
[M+Na-2H]-	165.05331	133.9
[M]+	144.07809	133.1
[M]-	144.07919	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe