CID 66877337

252366-36-2

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

COC(=O)CC(=O)C1CCCO1

InChI

InChI=1S/C8H12O4/c1-11-8(10)5-6(9)7-3-2-4-12-7/h7H,2-5H2,1H3

InChIKey

MTMWQZUNBMTJQT-UHFFFAOYSA-N

Compound name

methyl 3-oxo-3-(oxolan-2-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 172.07356 Da
Monoisotopic Mass: 0.4
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	136.8
[M+Na]+	195.06278	144.9
[M+NH4]+	190.10738	143.5
[M+K]+	211.03672	143.6
[M-H]-	171.06628	137.2
[M+Na-2H]-	193.04823	138.7
[M]+	172.07301	137.6
[M]-	172.07411	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe