CID 134885

8-deap-psoralen

Structural Information

Molecular Formula

C₁₈H₂₁NO₄

SMILES

CCN(CC)CCCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2

InChI

InChI=1S/C18H21NO4/c1-3-19(4-2)9-5-10-21-18-16-14(8-11-22-16)12-13-6-7-15(20)23-17(13)18/h6-8,11-12H,3-5,9-10H2,1-2H3

InChIKey

DCSPVYIRRHOYEH-UHFFFAOYSA-N

Compound name

9-[3-(diethylamino)propoxy]furo[3,2-g]chromen-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 315.14706 Da
Monoisotopic Mass: 3.1
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]+	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

Literature stripe

literature stripe

Patent stripe

patents stripe