CID 51459

71972-66-2

Structural Information

Molecular Formula

C₁₆H₁₂O₂

SMILES

CC1=C(OC2=CC=CC=C2C1=O)C3=CC=CC=C3

InChI

InChI=1S/C16H12O2/c1-11-15(17)13-9-5-6-10-14(13)18-16(11)12-7-3-2-4-8-12/h2-10H,1H3

InChIKey

LPACBRAWRCXZGB-UHFFFAOYSA-N

Compound name

3-methyl-2-phenylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 260
Patents: 236.08372 Da
Monoisotopic Mass: 3.9
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]+	237.090996	149.7
[M+Na]+	259.072938	160.2
[M-H]-	235.076444	158.9
[M+NH4]+	254.117543	167.5
[M+K]+	275.046878	156.8
[M+H-H2O]+	219.080980	142.3
[M+HCOO]-	281.081921	173.0
[M+CH3COO]-	295.097571	163.9
[M+Na-2H]-	257.058386	158.5
[M]+	236.08317142	152.2
[M]-	236.08426858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe