CID 554053

Methyl 5-oxopentanoate

Structural Information

Molecular Formula

C₆H₁₀O₃

SMILES

COC(=O)CCCC=O

InChI

InChI=1S/C6H10O3/c1-9-6(8)4-2-3-5-7/h5H,2-4H2,1H3

InChIKey

YBTZROCKNUIONO-UHFFFAOYSA-N

Compound name

methyl 5-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 533
Patents: 130.06299 Da
Monoisotopic Mass: 0.2
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]+	131.07027	126.1
[M+Na]+	153.05221	136.1
[M+NH4]+	148.09681	133.2
[M+K]+	169.02615	131.3
[M-H]-	129.05571	124.5
[M+Na-2H]-	151.03766	129.3
[M]+	130.06244	126.7
[M]-	130.06354	126.7

Literature stripe

literature stripe

Patent stripe

patents stripe