CID 542416

62462-05-9

Structural Information

Molecular Formula

C₇H₁₂O₄

SMILES

COCCC(=O)CC(=O)OC

InChI

InChI=1S/C7H12O4/c1-10-4-3-6(8)5-7(9)11-2/h3-5H2,1-2H3

InChIKey

OPURNNHYTATPKM-UHFFFAOYSA-N

Compound name

methyl 5-methoxy-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 277
Patents: 160.07356 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]+	161.08084	133.5
[M+Na]+	183.06278	142.4
[M+NH4]+	178.10738	139.6
[M+K]+	199.03672	138.8
[M-H]-	159.06628	131.1
[M+Na-2H]-	181.04823	135.6
[M]+	160.07301	133.6
[M]-	160.07411	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe