CID 538280

Methyl 4,6-dioxoheptanoate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

CC(=O)CC(=O)CCC(=O)OC

InChI

InChI=1S/C8H12O4/c1-6(9)5-7(10)3-4-8(11)12-2/h3-5H2,1-2H3

InChIKey

RNKNGJNPKXTDJK-UHFFFAOYSA-N

Compound name

methyl 4,6-dioxoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 172.07356 Da
Monoisotopic Mass: -0.3
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]+	173.08084	137.1
[M+Na]+	195.06278	145.5
[M+NH4]+	190.10738	142.7
[M+K]+	211.03672	142.4
[M-H]-	171.06628	134.2
[M+Na-2H]-	193.04823	138.4
[M]+	172.07301	137.0
[M]-	172.07411	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe