CID 162894

Cortalcerone

Structural Information

Molecular Formula

C₆H₈O₅

SMILES

C1C=CC(=O)C(O1)(C(O)O)O

InChI

InChI=1S/C6H8O5/c7-4-2-1-3-11-6(4,10)5(8)9/h1-2,5,8-10H,3H2

InChIKey

CCBGJZIXYONESN-UHFFFAOYSA-N

Compound name

6-(dihydroxymethyl)-6-hydroxy-2H-pyran-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 121
Patents: 160.03717 Da
Monoisotopic Mass: -1.4
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]+	161.04445	129.7
[M+Na]+	183.02639	138.9
[M+NH4]+	178.07099	137.2
[M+K]+	199.00033	135.1
[M-H]-	159.02989	129.5
[M+Na-2H]-	181.01184	133.8
[M]+	160.03662	130.7
[M]-	160.03772	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe