CID 88600

20577-61-1

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

CC(=O)CC(=O)C(=O)OC

InChI

InChI=1S/C6H8O4/c1-4(7)3-5(8)6(9)10-2/h3H2,1-2H3

InChIKey

OMHOEQINEXASKE-UHFFFAOYSA-N

Compound name

methyl 2,4-dioxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 206
Patents: 144.04225 Da
Monoisotopic Mass: -0.1
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]+	145.04953	125.8
[M+Na]+	167.03147	133.4
[M-H]-	143.03497	126.5
[M+NH4]+	162.07607	147.2
[M+K]+	183.00541	134.6
[M+H-H2O]+	127.03951	121.5
[M+HCOO]-	189.04045	148.3
[M+CH3COO]-	203.05610	174.3
[M+Na-2H]-	165.01692	129.5
[M]+	144.04170	128.9
[M]-	144.04280	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe