CID 90109

Dihydro-2h-pyran-3(4h)-one

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

C1CC(=O)COC1

InChI

InChI=1S/C5H8O2/c6-5-2-1-3-7-4-5/h1-4H2

InChIKey

URUUZIAJVSGYRC-UHFFFAOYSA-N

Compound name

oxan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 1827
Patents: 100.05243 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]+	101.05971	115.7
[M+Na]+	123.04165	122.0
[M-H]-	99.045154	119.6
[M+NH4]+	118.08625	137.4
[M+K]+	139.01559	123.3
[M+H-H2O]+	83.049690	110.9
[M+HCOO]-	145.05063	137.0
[M+CH3COO]-	159.06628	163.4
[M+Na-2H]-	121.02710	124.3
[M]+	100.05188	112.7
[M]-	100.05298	112.7

Literature stripe

literature stripe

Patent stripe

patents stripe