CID 44260103

7,2'-dihydroxy-4',5'-methylenedioxy-3-phenylcoumarin

Structural Information

Molecular Formula
C16H10O6
SMILES
C1OC2=C(O1)C=C(C(=C2)C3=CC4=C(C=C(C=C4)O)OC3=O)O
InChI
InChI=1S/C16H10O6/c17-9-2-1-8-3-11(16(19)22-13(8)4-9)10-5-14-15(6-12(10)18)21-7-20-14/h1-6,17-18H,7H2
InChIKey
XAIBLYCUSHEJPN-UHFFFAOYSA-N
Compound name
7-hydroxy-3-(6-hydroxy-1,3-benzodioxol-5-yl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

298.04773 Da
Monoisotopic Mass

2.6
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

literature stripe

Patent stripe

patents stripe