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
10
Annotation Hits

1860
References

56429
Patents

186.0317 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.