CID 54676472

73791-19-2

Structural Information

Molecular Formula

C₁₆H₁₂O₃

SMILES

CC1=CC=C(C=C1)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C16H12O3/c1-10-6-8-11(9-7-10)14-15(17)12-4-2-3-5-13(12)19-16(14)18/h2-9,17H,1H3

InChIKey

VFOIMQUAPALECW-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(4-methylphenyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 252.07864 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]+	253.08592	153.5
[M+Na]+	275.06786	164.3
[M-H]-	251.07136	161.7
[M+NH4]+	270.11246	170.1
[M+K]+	291.04180	160.7
[M+H-H2O]+	235.07590	146.2
[M+HCOO]-	297.07684	175.4
[M+CH3COO]-	311.09249	167.1
[M+Na-2H]-	273.05331	161.1
[M]+	252.07809	156.0
[M]-	252.07919	156.0

Literature stripe

literature stripe

Patent stripe

patents stripe