CID 3081083

8,9-dihydroxy-1-methylcoumestan

Structural Information

Molecular Formula

C₁₆H₁₀O₅

SMILES

CC1=C2C(=CC=C1)OC(=O)C3=C2OC4=CC(=C(C=C43)O)O

InChI

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

InChIKey

BAEPLXZETIZHEU-UHFFFAOYSA-N

Compound name

8,9-dihydroxy-1-methyl-[1]benzofuro[3,2-c]chromen-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
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	157.1
[M+Na]+	305.04205	172.1
[M-H]-	281.04555	165.1
[M+NH4]+	300.08665	175.1
[M+K]+	321.01599	169.4
[M+H-H2O]+	265.05009	151.9
[M+HCOO]-	327.05103	178.4
[M+CH3COO]-	341.06668	172.0
[M+Na-2H]-	303.02750	166.3
[M]+	282.05228	166.1
[M]-	282.05338	166.1

Literature stripe

literature stripe

Patent stripe

patents stripe