CID 6479236

Chembl1383041

Structural Information

Molecular Formula

C₁₆H₁₂O₃

SMILES

C1/C(=C\C2=CC=C(C=C2)O)/C(=O)C3=CC=CC=C3O1

InChI

InChI=1S/C16H12O3/c17-13-7-5-11(6-8-13)9-12-10-19-15-4-2-1-3-14(15)16(12)18/h1-9,17H,10H2/b12-9+

InChIKey

NIGIWYGQQJWVST-FMIVXFBMSA-N

Compound name

(3E)-3-[(4-hydroxyphenyl)methylidene]chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1
Patents: 252.07864 Da
Monoisotopic Mass: 3.0
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]+	253.08592	154.2
[M+Na]+	275.06786	162.4
[M-H]-	251.07136	161.3
[M+NH4]+	270.11246	170.3
[M+K]+	291.04180	158.5
[M+H-H2O]+	235.07590	146.9
[M+HCOO]-	297.07684	173.5
[M+CH3COO]-	311.09249	166.5
[M+Na-2H]-	273.05331	160.7
[M]+	252.07809	152.6
[M]-	252.07919	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe