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

4
Annotation Hits: 0
References: 35
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]+	183.101576	138.6
[M+Na]+	205.083518	146.7
[M-H]-	181.087024	142.5
[M+NH4]+	200.128123	160.8
[M+K]+	221.057458	145.7
[M+H-H2O]+	165.091560	133.7
[M+HCOO]-	227.092501	162.2
[M+CH3COO]-	241.108151	181.5
[M+Na-2H]-	203.068966	140.7
[M]+	182.09375142	141.2
[M]-	182.09484858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe