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

3
Annotation Hits: 6
References: 161
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]+	145.049526	124.9
[M+Na]+	167.031468	132.7
[M-H]-	143.034974	126.9
[M+NH4]+	162.076073	145.7
[M+K]+	183.005408	132.9
[M+H-H2O]+	127.039510	121.0
[M+HCOO]-	189.040451	144.7
[M+CH3COO]-	203.056101	165.7
[M+Na-2H]-	165.016916	133.5
[M]+	144.04170142	123.6
[M]-	144.04279858	123.6

Literature stripe

literature stripe

Patent stripe

patents stripe