CID 7968

4h-pyran-4-one

Structural Information

Molecular Formula

C₅H₄O₂

SMILES

C1=COC=CC1=O

InChI

InChI=1S/C5H4O2/c6-5-1-3-7-4-2-5/h1-4H

InChIKey

CVQUWLDCFXOXEN-UHFFFAOYSA-N

Compound name

pyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 49
References: 5744
Patents: 96.021126 Da
Monoisotopic Mass: 0.1
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]+	97.028402	110.0
[M+Na]+	119.010344	119.5
[M-H]-	95.013850	115.0
[M+NH4]+	114.054949	132.2
[M+K]+	134.984284	120.2
[M+H-H2O]+	79.018386	105.2
[M+HCOO]-	141.019327	135.8
[M+CH3COO]-	155.034977	162.3
[M+Na-2H]-	116.995792	121.6
[M]+	96.02057742	111.3
[M]-	96.02167458	111.3

Literature stripe

literature stripe

Patent stripe

patents stripe