CID 2785731

Coumestrol dimethyl ether

Structural Information

Molecular Formula

C₁₇H₁₂O₅

SMILES

COC1=CC2=C(C=C1)C3=C(O2)C4=C(C=C(C=C4)OC)OC3=O

InChI

InChI=1S/C17H12O5/c1-19-9-3-5-11-13(7-9)21-16-12-6-4-10(20-2)8-14(12)22-17(18)15(11)16/h3-8H,1-2H3

InChIKey

PXHLPCBBXPHBHP-UHFFFAOYSA-N

Compound name

3,9-dimethoxy-[1]benzofuro[3,2-c]chromen-6-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3
Patents: 296.06848 Da
Monoisotopic Mass: 3.4
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]+	297.075756	161.3
[M+Na]+	319.057698	175.8
[M-H]-	295.061204	171.4
[M+NH4]+	314.102303	179.8
[M+K]+	335.031638	174.4
[M+H-H2O]+	279.065740	155.0
[M+HCOO]-	341.066681	185.2
[M+CH3COO]-	355.082331	176.6
[M+Na-2H]-	317.043146	171.2
[M]+	296.06793142	173.4
[M]-	296.06902858	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe