CID 6199

Psoralen

Structural Information

Molecular Formula

C₁₁H₆O₃

SMILES

C1=CC(=O)OC2=CC3=C(C=CO3)C=C21

InChI

InChI=1S/C11H6O3/c12-11-2-1-7-5-8-3-4-13-9(8)6-10(7)14-11/h1-6H

InChIKey

ZCCUUQDIBDJBTK-UHFFFAOYSA-N

Compound name

furo[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1856
References: 55441
Patents: 186.0317 Da
Monoisotopic Mass: 2.3
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]+	187.03898	130.5
[M+Na]+	209.02092	143.4
[M-H]-	185.02442	138.9
[M+NH4]+	204.06552	152.2
[M+K]+	224.99486	142.4
[M+H-H2O]+	169.02896	125.7
[M+HCOO]-	231.02990	155.5
[M+CH3COO]-	245.04555	147.0
[M+Na-2H]-	207.00637	142.5
[M]+	186.03115	136.7
[M]-	186.03225	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe