CID 11355614

Methyl 2-(3-oxocyclopentyl)acetate

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

COC(=O)CC1CCC(=O)C1

InChI

InChI=1S/C8H12O3/c1-11-8(10)5-6-2-3-7(9)4-6/h6H,2-5H2,1H3

InChIKey

CPXMFVOUUXTIOH-UHFFFAOYSA-N

Compound name

methyl 2-(3-oxocyclopentyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 156.07864 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]+	157.08592	132.4
[M+Na]+	179.06786	139.3
[M-H]-	155.07136	135.8
[M+NH4]+	174.11246	155.1
[M+K]+	195.04180	139.1
[M+H-H2O]+	139.07590	127.5
[M+HCOO]-	201.07684	155.2
[M+CH3COO]-	215.09249	174.7
[M+Na-2H]-	177.05331	135.1
[M]+	156.07809	132.3
[M]-	156.07919	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe