CID 5281705

Bowdichione

Structural Information

Molecular Formula

C₁₆H₁₀O₆

SMILES

COC1=CC(=O)C(=CC1=O)C2=COC3=C(C2=O)C=CC(=C3)O

InChI

InChI=1S/C16H10O6/c1-21-15-6-12(18)10(5-13(15)19)11-7-22-14-4-8(17)2-3-9(14)16(11)20/h2-7,17H,1H3

InChIKey

GCAIEHBYLQNGAF-UHFFFAOYSA-N

Compound name

2-(7-hydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 298.04773 Da
Monoisotopic Mass: 1.1
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]+	299.05501	160.7
[M+Na]+	321.03695	172.1
[M-H]-	297.04045	169.2
[M+NH4]+	316.08155	175.3
[M+K]+	337.01089	169.9
[M+H-H2O]+	281.04499	153.1
[M+HCOO]-	343.04593	181.9
[M+CH3COO]-	357.06158	201.9
[M+Na-2H]-	319.02240	166.3
[M]+	298.04718	165.5
[M]-	298.04828	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe