CID 68082

Isobergapten

Structural Information

Molecular Formula

C₁₂H₈O₄

SMILES

COC1=C2C=CC(=O)OC2=C3C=COC3=C1

InChI

InChI=1S/C12H8O4/c1-14-9-6-10-8(4-5-15-10)12-7(9)2-3-11(13)16-12/h2-6H,1H3

InChIKey

AJSPSRWWZBBIOR-UHFFFAOYSA-N

Compound name

5-methoxyfuro[2,3-h]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 12
References: 116
Patents: 216.04225 Da
Monoisotopic Mass: 2.0
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]+	217.04953	139.0
[M+Na]+	239.03147	155.4
[M+NH4]+	234.07607	148.4
[M+K]+	255.00541	150.9
[M-H]-	215.03497	144.6
[M+Na-2H]-	237.01692	145.5
[M]+	216.04170	143.2
[M]-	216.04280	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe