CID 131341

Herierin iv

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CC(C1=COC(=CC1=O)CO)O

InChI

InChI=1S/C8H10O4/c1-5(10)7-4-12-6(3-9)2-8(7)11/h2,4-5,9-10H,3H2,1H3

InChIKey

QWSHNEPQDNJHHB-UHFFFAOYSA-N

Compound name

5-(1-hydroxyethyl)-2-(hydroxymethyl)pyran-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 0
Patents: 170.0579 Da
Monoisotopic Mass: -0.7
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]+	171.065176	131.5
[M+Na]+	193.047118	140.3
[M-H]-	169.050624	133.9
[M+NH4]+	188.091723	149.6
[M+K]+	209.021058	139.7
[M+H-H2O]+	153.055160	126.4
[M+HCOO]-	215.056101	152.6
[M+CH3COO]-	229.071751	173.7
[M+Na-2H]-	191.032566	137.6
[M]+	170.05735142	133.2
[M]-	170.05844858	133.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.