CID 5395778

137987-96-3

Structural Information

Molecular Formula

C₁₆H₁₂O₄

SMILES

CC1=CC=C(C=C1)OC2=COC3=C(C2=O)C=CC(=C3)O

InChI

InChI=1S/C16H12O4/c1-10-2-5-12(6-3-10)20-15-9-19-14-8-11(17)4-7-13(14)16(15)18/h2-9,17H,1H3

InChIKey

LAQIGYBWXRPPEA-UHFFFAOYSA-N

Compound name

7-hydroxy-3-(4-methylphenoxy)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 268.07355 Da
Monoisotopic Mass: 3.3
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]+	269.080826	156.7
[M+Na]+	291.062768	167.3
[M-H]-	267.066274	164.9
[M+NH4]+	286.107373	172.5
[M+K]+	307.036708	164.4
[M+H-H2O]+	251.070810	149.1
[M+HCOO]-	313.071751	178.7
[M+CH3COO]-	327.087401	170.2
[M+Na-2H]-	289.048216	164.4
[M]+	268.07300142	160.6
[M]-	268.07409858	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe