CID 20450

Coumarylpyrone

Structural Information

Molecular Formula

C₁₂H₆O₄

SMILES

C1=CC(=O)OC2=CC3=C(C=CC(=O)O3)C=C21

InChI

InChI=1S/C12H6O4/c13-11-3-1-7-5-8-2-4-12(14)16-10(8)6-9(7)15-11/h1-6H

InChIKey

PMLMHGKSGPOBAX-UHFFFAOYSA-N

Compound name

pyrano[3,2-g]chromene-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 214.02661 Da
Monoisotopic Mass: 1.9
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]+	215.03389	136.6
[M+Na]+	237.01583	150.0
[M-H]-	213.01933	145.2
[M+NH4]+	232.06043	155.2
[M+K]+	252.98977	149.0
[M+H-H2O]+	197.02387	130.1
[M+HCOO]-	259.02481	160.6
[M+CH3COO]-	273.04046	152.5
[M+Na-2H]-	235.00128	150.0
[M]+	214.02606	143.3
[M]-	214.02716	143.3

Literature stripe

literature stripe

Patent stripe

patents stripe