CID 131750884

3-o-methylcoumestrol

Structural Information

Molecular Formula

C₁₆H₁₀O₅

SMILES

COC1=CC2=C(C=C1)C3=C(C4=C(O3)C=C(C=C4)O)C(=O)O2

InChI

InChI=1S/C16H10O5/c1-19-9-3-5-11-13(7-9)21-16(18)14-10-4-2-8(17)6-12(10)20-15(11)14/h2-7,17H,1H3

InChIKey

YQBVKPREVBFWSA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 282.05283 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]+	283.06011	156.8
[M+Na]+	305.04205	174.8
[M+NH4]+	300.08665	165.9
[M+K]+	321.01599	169.7
[M-H]-	281.04555	162.9
[M+Na-2H]-	303.02750	162.7
[M]+	282.05228	161.4
[M]-	282.05338	161.4

Literature stripe

literature stripe

Patent stripe

patents stripe