CID 76912

4-methoxypsoralen

Structural Information

Molecular Formula

C₁₂H₈O₄

SMILES

COC1=CC(=O)OC2=C1C=C3C=COC3=C2

InChI

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

InChIKey

IFBJMRYEEKIECT-UHFFFAOYSA-N

Compound name

5-methoxyfuro[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 19
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]+	217.049526	138.6
[M+Na]+	239.031468	151.7
[M-H]-	215.034974	147.2
[M+NH4]+	234.076073	159.2
[M+K]+	255.005408	151.2
[M+H-H2O]+	199.039510	133.6
[M+HCOO]-	261.040451	163.3
[M+CH3COO]-	275.056101	154.8
[M+Na-2H]-	237.016916	149.4
[M]+	216.04170142	146.9
[M]-	216.04279858	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe