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
4
Annotation Hits

28
References

293
Patents

298.04773 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05501 161.3
[M+Na]+ 321.03695 172.5
[M-H]- 297.04045 170.8
[M+NH4]+ 316.08155 175.3
[M+K]+ 337.01089 171.8
[M+H-H2O]+ 281.04499 155.4
[M+HCOO]- 343.04593 179.2
[M+CH3COO]- 357.06158 174.5
[M+Na-2H]- 319.02240 168.4
[M]+ 298.04718 166.4
[M]- 298.04828 166.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.