CID 70258

4-cyclopentene-1,3-dione

Structural Information

Molecular Formula

C₅H₄O₂

SMILES

C1C(=O)C=CC1=O

InChI

InChI=1S/C5H4O2/c6-4-1-2-5(7)3-4/h1-2H,3H2

InChIKey

MCFZBCCYOPSZLG-UHFFFAOYSA-N

Compound name

cyclopent-4-ene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 1201
Patents: 96.021126 Da
Monoisotopic Mass: 0.0
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]+	97.028402	112.6
[M+Na]+	119.010344	122.1
[M-H]-	95.013850	116.8
[M+NH4]+	114.054949	137.9
[M+K]+	134.984284	121.5
[M+H-H2O]+	79.018386	108.4
[M+HCOO]-	141.019327	138.6
[M+CH3COO]-	155.034977	163.0
[M+Na-2H]-	116.995792	119.2
[M]+	96.02057742	112.2
[M]-	96.02167458	112.2

Literature stripe

literature stripe

Patent stripe

patents stripe