CID 5585

Trioxsalen

Structural Information

Molecular Formula

C₁₄H₁₂O₃

SMILES

CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C

InChI

InChI=1S/C14H12O3/c1-7-4-12(15)17-14-9(3)13-10(6-11(7)14)5-8(2)16-13/h4-6H,1-3H3

InChIKey

FMHHVULEAZTJMA-UHFFFAOYSA-N

Compound name

2,5,9-trimethylfuro[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 577
References: 119589
Patents: 228.07864 Da
Monoisotopic Mass: 3.0
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]+	229.08592	144.7
[M+Na]+	251.06786	161.9
[M+NH4]+	246.11246	154.4
[M+K]+	267.04180	156.8
[M-H]-	227.07136	150.9
[M+Na-2H]-	249.05331	150.6
[M]+	228.07809	149.3
[M]-	228.07919	149.3

Literature stripe

literature stripe

Patent stripe

patents stripe