CID 131752876

Pratenol a

Structural Information

Molecular Formula

C₁₄H₁₂O₅

SMILES

CC1(C(=CC(=O)O1)C2=COC3=C(C2)C=CC(=C3)O)O

InChI

InChI=1S/C14H12O5/c1-14(17)11(6-13(16)19-14)9-4-8-2-3-10(15)5-12(8)18-7-9/h2-3,5-7,15,17H,4H2,1H3

InChIKey

AICICGKRUHSXCE-UHFFFAOYSA-N

Compound name

5-hydroxy-4-(7-hydroxy-4H-chromen-3-yl)-5-methylfuran-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 260.06848 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]+	261.075756	153.5
[M+Na]+	283.057698	163.5
[M-H]-	259.061204	161.0
[M+NH4]+	278.102303	171.4
[M+K]+	299.031638	162.2
[M+H-H2O]+	243.065740	148.5
[M+HCOO]-	305.066681	171.9
[M+CH3COO]-	319.082331	166.8
[M+Na-2H]-	281.043146	159.6
[M]+	260.06793142	155.6
[M]-	260.06902858	155.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.