CID 10130020

Microthecin

Structural Information

Molecular Formula

C₆H₈O₄

SMILES

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

InChI

InChI=1S/C6H8O4/c7-4-6(9)5(8)2-1-3-10-6/h1-2,7,9H,3-4H2

InChIKey

FUJVJJBVXLPRQJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 182
Patents: 144.04225 Da
Monoisotopic Mass: -0.8
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]+	145.04953	126.1
[M+Na]+	167.03147	136.8
[M+NH4]+	162.07607	134.7
[M+K]+	183.00541	131.3
[M-H]-	143.03497	127.3
[M+Na-2H]-	165.01692	131.6
[M]+	144.04170	127.8
[M]-	144.04280	127.8

Literature stripe

literature stripe

Patent stripe

patents stripe