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

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]+	287.091416	160.3
[M+Na]+	309.073358	168.6
[M-H]-	285.076864	168.6
[M+NH4]+	304.117963	174.5
[M+K]+	325.047298	167.8
[M+H-H2O]+	269.081400	154.5
[M+HCOO]-	331.082341	175.1
[M+CH3COO]-	345.097991	172.3
[M+Na-2H]-	307.058806	166.2
[M]+	286.08359142	161.4
[M]-	286.08468858	161.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.