CID 62739

3-carbethoxypsoralen

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

CCOC(=O)C1=CC2=C(C=C3C(=C2)C=CO3)OC1=O

InChI

InChI=1S/C14H10O5/c1-2-17-13(15)10-6-9-5-8-3-4-18-11(8)7-12(9)19-14(10)16/h3-7H,2H2,1H3

InChIKey

CFQAMEDTKHNQTP-UHFFFAOYSA-N

Compound name

ethyl 7-oxofuro[3,2-g]chromene-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 57
References: 355
Patents: 258.05283 Da
Monoisotopic Mass: 2.7
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]+	259.06011	151.0
[M+Na]+	281.04205	163.0
[M-H]-	257.04555	159.3
[M+NH4]+	276.08665	169.6
[M+K]+	297.01599	162.6
[M+H-H2O]+	241.05009	145.6
[M+HCOO]-	303.05103	174.3
[M+CH3COO]-	317.06668	194.1
[M+Na-2H]-	279.02750	159.5
[M]+	258.05228	160.0
[M]-	258.05338	160.0

Literature stripe

literature stripe

Patent stripe

patents stripe