CID 466078

7-hydroxy-3',4'-methylenedioxyflavan

Structural Information

Molecular Formula
C16H14O4
SMILES
C1CC2=C(C=C(C=C2)O)O[C@@H]1C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C16H14O4/c17-12-4-1-10-2-5-13(20-15(10)8-12)11-3-6-14-16(7-11)19-9-18-14/h1,3-4,6-8,13,17H,2,5,9H2/t13-/m0/s1
InChIKey
DGOAORIWKTZFLK-ZDUSSCGKSA-N
Compound name
(2S)-2-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-chromen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

270.0892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.09648 156.7
[M+Na]+ 293.07842 164.8
[M-H]- 269.08192 165.9
[M+NH4]+ 288.12302 172.1
[M+K]+ 309.05236 164.1
[M+H-H2O]+ 253.08646 150.7
[M+HCOO]- 315.08740 172.9
[M+CH3COO]- 329.10305 169.2
[M+Na-2H]- 291.06387 163.5
[M]+ 270.08865 157.6
[M]- 270.08975 157.6
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.