CID 5270722

Chembl92678

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

C1C(COC2=CC(=CC(=C21)O)O)OC(=O)C3=CC=CC=C3

InChI

InChI=1S/C16H14O5/c17-11-6-14(18)13-8-12(9-20-15(13)7-11)21-16(19)10-4-2-1-3-5-10/h1-7,12,17-18H,8-9H2

InChIKey

VVJDVIDJTVHKEI-UHFFFAOYSA-N

Compound name

(5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
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	161.6
[M+Na]+	309.073358	168.3
[M-H]-	285.076864	167.3
[M+NH4]+	304.117963	175.3
[M+K]+	325.047298	166.1
[M+H-H2O]+	269.081400	154.1
[M+HCOO]-	331.082341	178.5
[M+CH3COO]-	345.097991	195.3
[M+Na-2H]-	307.058806	166.6
[M]+	286.08359142	161.3
[M]-	286.08468858	161.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.