CID 134884

5-deap-psoralen

Structural Information

Molecular Formula
C18H21NO4
SMILES
CCN(CC)CCCOC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI
InChI=1S/C18H21NO4/c1-3-19(4-2)9-5-10-22-18-13-6-7-17(20)23-16(13)12-15-14(18)8-11-21-15/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKey
LINDGGDLUQLYSA-UHFFFAOYSA-N
Compound name
4-[3-(diethylamino)propoxy]furo[3,2-g]chromen-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

315.14706 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15434 173.6
[M+Na]+ 338.13628 182.9
[M-H]- 314.13978 182.1
[M+NH4]+ 333.18088 190.1
[M+K]+ 354.11022 182.3
[M+H-H2O]+ 298.14432 166.4
[M+HCOO]- 360.14526 197.4
[M+CH3COO]- 374.16091 212.6
[M+Na-2H]- 336.12173 180.3
[M]+ 315.14651 184.1
[M]- 315.14761 184.1
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

No patent data available for this compound.