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: 585
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]+	131.070266	124.8
[M+Na]+	153.052208	132.5
[M-H]-	129.055714	125.3
[M+NH4]+	148.096813	147.0
[M+K]+	169.026148	133.0
[M+H-H2O]+	113.060250	120.4
[M+HCOO]-	175.061191	148.9
[M+CH3COO]-	189.076841	171.4
[M+Na-2H]-	151.037656	130.9
[M]+	130.06244142	128.4
[M]-	130.06353858	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe