CID 5281779

Irilone

Structural Information

Molecular Formula

C₁₆H₁₀O₆

SMILES

C1OC2=C(O1)C(=C3C(=C2)OC=C(C3=O)C4=CC=C(C=C4)O)O

InChI

InChI=1S/C16H10O6/c17-9-3-1-8(2-4-9)10-6-20-11-5-12-16(22-7-21-12)15(19)13(11)14(10)18/h1-6,17,19H,7H2

InChIKey

NUGRQNBDTZWXTP-UHFFFAOYSA-N

Compound name

9-hydroxy-7-(4-hydroxyphenyl)-[1,3]dioxolo[4,5-g]chromen-8-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 28
References: 294
Patents: 298.04773 Da
Monoisotopic Mass: 2.8
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]+	299.055006	161.3
[M+Na]+	321.036948	172.5
[M-H]-	297.040454	170.8
[M+NH4]+	316.081553	175.3
[M+K]+	337.010888	171.8
[M+H-H2O]+	281.044990	155.4
[M+HCOO]-	343.045931	179.2
[M+CH3COO]-	357.061581	174.5
[M+Na-2H]-	319.022396	168.4
[M]+	298.04718142	166.4
[M]-	298.04827858	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe