CID 54219268

3-propyl-1,2-cyclopentanedione

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCC1CCC(=O)C1=O

InChI

InChI=1S/C8H12O2/c1-2-3-6-4-5-7(9)8(6)10/h6H,2-5H2,1H3

InChIKey

QBJXYRWUKSOXQY-UHFFFAOYSA-N

Compound name

3-propylcyclopentane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 140.08372 Da
Monoisotopic Mass: 1.1
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]+	141.09100	129.9
[M+Na]+	163.07294	140.1
[M+NH4]+	158.11754	138.2
[M+K]+	179.04688	136.1
[M-H]-	139.07644	130.6
[M+Na-2H]-	161.05839	133.6
[M]+	140.08317	131.3
[M]-	140.08427	131.3

Literature stripe

literature stripe

Patent stripe

patents stripe