CID 227798

3-oxocyclopentanecarboxylic acid

Structural Information

Molecular Formula

C₆H₈O₃

SMILES

C1CC(=O)CC1C(=O)O

InChI

InChI=1S/C6H8O3/c7-5-2-1-4(3-5)6(8)9/h4H,1-3H2,(H,8,9)

InChIKey

RDSNBKRWKBMPOP-UHFFFAOYSA-N

Compound name

3-oxocyclopentane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 746
Patents: 128.04735 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]+	129.05463	125.3
[M+Na]+	151.03657	134.1
[M+NH4]+	146.08117	132.8
[M+K]+	167.01051	132.0
[M-H]-	127.04007	124.7
[M+Na-2H]-	149.02202	128.2
[M]+	128.04680	125.9
[M]-	128.04790	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe