CID 84654377

Methyl2-(4-oxooxan-3-yl)acetate

Structural Information

Molecular Formula

C₈H₁₂O₄

SMILES

COC(=O)CC1COCCC1=O

InChI

InChI=1S/C8H12O4/c1-11-8(10)4-6-5-12-3-2-7(6)9/h6H,2-5H2,1H3

InChIKey

FLMVCEBUYZOLLJ-UHFFFAOYSA-N

Compound name

methyl 2-(4-oxooxan-3-yl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 172.07356 Da
Monoisotopic Mass: -0.6
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	135.2
[M+Na]+	195.06278	145.3
[M+NH4]+	190.10738	142.4
[M+K]+	211.03672	141.2
[M-H]-	171.06628	136.7
[M+Na-2H]-	193.04823	138.4
[M]+	172.07301	136.7
[M]-	172.07411	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.