CID 131340

Herierin iii

Structural Information

Molecular Formula

C₈H₁₀O₄

SMILES

CC1=C(C(=O)C=C(O1)CO)CO

InChI

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

InChIKey

FEEAMUNPZANTSE-UHFFFAOYSA-N

Compound name

3,6-bis(hydroxymethyl)-2-methylpyran-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
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	130.7
[M+Na]+	193.047118	140.7
[M-H]-	169.050624	133.4
[M+NH4]+	188.091723	149.2
[M+K]+	209.021058	139.7
[M+H-H2O]+	153.055160	125.8
[M+HCOO]-	215.056101	152.8
[M+CH3COO]-	229.071751	174.1
[M+Na-2H]-	191.032566	137.4
[M]+	170.05735142	133.4
[M]-	170.05844858	133.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.