CID 656729

5,8-diethoxypsoralen

Structural Information

Molecular Formula
C15H14O5
SMILES
CCOC1=C2C=COC2=C(C3=C1C=CC(=O)O3)OCC
InChI
InChI=1S/C15H14O5/c1-3-17-12-9-5-6-11(16)20-14(9)15(18-4-2)13-10(12)7-8-19-13/h5-8H,3-4H2,1-2H3
InChIKey
XZJRLHJHYQCJTH-UHFFFAOYSA-N
Compound name
4,9-diethoxyfuro[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

274.08414 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.09142 156.5
[M+Na]+ 297.07336 168.9
[M-H]- 273.07686 164.8
[M+NH4]+ 292.11796 174.8
[M+K]+ 313.04730 168.3
[M+H-H2O]+ 257.08140 150.8
[M+HCOO]- 319.08234 180.2
[M+CH3COO]- 333.09799 198.8
[M+Na-2H]- 295.05881 164.9
[M]+ 274.08359 167.6
[M]- 274.08469 167.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe