CID 12216388

(5-hydroxy-4-oxo-4h-pyran-2-yl)methyl acetate

Structural Information

Molecular Formula

C₈H₈O₅

SMILES

CC(=O)OCC1=CC(=O)C(=CO1)O

InChI

InChI=1S/C8H8O5/c1-5(9)12-3-6-2-7(10)8(11)4-13-6/h2,4,11H,3H2,1H3

InChIKey

MWPFSCIYGNZCJP-UHFFFAOYSA-N

Compound name

(5-hydroxy-4-oxopyran-2-yl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 184.03717 Da
Monoisotopic Mass: -0.3
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]+	185.04445	133.9
[M+Na]+	207.02639	146.0
[M+NH4]+	202.07099	140.3
[M+K]+	223.00033	142.5
[M-H]-	183.02989	135.0
[M+Na-2H]-	205.01184	138.5
[M]+	184.03662	135.7
[M]-	184.03772	135.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe