CID 4672596

3,6-dihydro-2h-pyran-3-one

Structural Information

Molecular Formula

C₅H₆O₂

SMILES

C1C=CC(=O)CO1

InChI

InChI=1S/C5H6O2/c6-5-2-1-3-7-4-5/h1-2H,3-4H2

InChIKey

YYRYKNXDWXDXSN-UHFFFAOYSA-N

Compound name

2H-pyran-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 701
Patents: 98.03678 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]+	99.044056	113.6
[M+Na]+	121.02600	120.9
[M-H]-	97.029504	117.8
[M+NH4]+	116.07060	135.4
[M+K]+	136.99994	122.0
[M+H-H2O]+	81.034040	108.7
[M+HCOO]-	143.03498	136.4
[M+CH3COO]-	157.05063	163.0
[M+Na-2H]-	119.01145	123.2
[M]+	98.036231	112.0
[M]-	98.037329	112.0

Literature stripe

literature stripe

Patent stripe

patents stripe