CID 109828

68227-51-0

Structural Information

Molecular Formula

C₁₀H₁₄O₃

SMILES

CCCC(=O)OC1=C(CCC1=O)C

InChI

InChI=1S/C10H14O3/c1-3-4-9(12)13-10-7(2)5-6-8(10)11/h3-6H2,1-2H3

InChIKey

SUJWBOKDKMEAOQ-UHFFFAOYSA-N

Compound name

(2-methyl-5-oxocyclopenten-1-yl) butanoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 26
Patents: 182.0943 Da
Monoisotopic Mass: 1.2
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]+	183.10158	140.3
[M+Na]+	205.08352	150.2
[M+NH4]+	200.12812	147.6
[M+K]+	221.05746	146.9
[M-H]-	181.08702	140.4
[M+Na-2H]-	203.06897	143.5
[M]+	182.09375	141.4
[M]-	182.09485	141.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe