CID 77466

1,3-cyclopentanedione

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

C1CC(=O)CC1=O

InChI

InChI=1S/C5H6O2/c6-4-1-2-5(7)3-4/h1-3H2

InChIKey

LOGSONSNCYTHPS-UHFFFAOYSA-N

Compound name

cyclopentane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 16
References: 3521
Patents: 98.03678 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]+	99.044056	117.3
[M+Na]+	121.02600	127.7
[M+NH4]+	116.07060	126.1
[M+K]+	136.99994	124.2
[M-H]-	97.029504	118.1
[M+Na-2H]-	119.01145	121.9
[M]+	98.036231	118.7
[M]-	98.037329	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe