CID 91820221

Chembl4647254

Structural Information

Molecular Formula
C16H14O5
SMILES
C1[C@@H](COC2=C1C=CC(=C2)O)C3=CC4=C(C=C3O)OCO4
InChI
InChI=1S/C16H14O5/c17-11-2-1-9-3-10(7-19-14(9)4-11)12-5-15-16(6-13(12)18)21-8-20-15/h1-2,4-6,10,17-18H,3,7-8H2/t10-/m0/s1
InChIKey
CSVCGRYSLOYOMZ-JTQLQIEISA-N
Compound name
(3R)-3-(6-hydroxy-1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

286.08414 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.09142 160.3
[M+Na]+ 309.07336 168.6
[M-H]- 285.07686 168.6
[M+NH4]+ 304.11796 174.5
[M+K]+ 325.04730 167.8
[M+H-H2O]+ 269.08140 154.5
[M+HCOO]- 331.08234 175.1
[M+CH3COO]- 345.09799 172.3
[M+Na-2H]- 307.05881 166.2
[M]+ 286.08359 161.4
[M]- 286.08469 161.4
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

No patent data available for this compound.