CID 11460348

Chembl1462855

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

COC1=CC=C(C=C1)C2CC(=O)OC3=CC(=CC(=C23)O)O

InChI

InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)12-8-15(19)21-14-7-10(17)6-13(18)16(12)14/h2-7,12,17-18H,8H2,1H3

InChIKey

OKBWVJGQTFYYQA-UHFFFAOYSA-N

Compound name

5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 286.08414 Da
Monoisotopic Mass: 2.4
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	161.7
[M+Na]+	309.073358	170.5
[M-H]-	285.076864	168.1
[M+NH4]+	304.117963	176.0
[M+K]+	325.047298	167.9
[M+H-H2O]+	269.081400	154.4
[M+HCOO]-	331.082341	179.5
[M+CH3COO]-	345.097991	197.6
[M+Na-2H]-	307.058806	166.5
[M]+	286.08359142	162.9
[M]-	286.08468858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe