CID 764722

99986-92-2

Structural Information

Molecular Formula

C₁₁H₁₅NO₄

SMILES

C1CCN(C1)CC2=C(C(=O)C=C(O2)CO)O

InChI

InChI=1S/C11H15NO4/c13-7-8-5-9(14)11(15)10(16-8)6-12-3-1-2-4-12/h5,13,15H,1-4,6-7H2

InChIKey

RDGCCXWKTLHSOD-UHFFFAOYSA-N

Compound name

3-hydroxy-6-(hydroxymethyl)-2-(pyrrolidin-1-ylmethyl)pyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 24
Patents: 225.10011 Da
Monoisotopic Mass: -0.6
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]+	226.10739	147.3
[M+Na]+	248.08933	155.0
[M-H]-	224.09283	151.0
[M+NH4]+	243.13393	163.4
[M+K]+	264.06327	153.0
[M+H-H2O]+	208.09737	140.8
[M+HCOO]-	270.09831	166.3
[M+CH3COO]-	284.11396	182.3
[M+Na-2H]-	246.07478	150.3
[M]+	225.09956	146.9
[M]-	225.10066	146.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.