CID 160984

3-phenyl-5,6-benzocoumarin

Structural Information

Molecular Formula

C₁₉H₁₂O₂

SMILES

C1=CC=C(C=C1)C2=CC3=C(C=CC4=CC=CC=C43)OC2=O

InChI

InChI=1S/C19H12O2/c20-19-16(13-6-2-1-3-7-13)12-17-15-9-5-4-8-14(15)10-11-18(17)21-19/h1-12H

InChIKey

PQXCUIMAWFHKHE-UHFFFAOYSA-N

Compound name

2-phenylbenzo[f]chromen-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 26
Patents: 272.08374 Da
Monoisotopic Mass: 4.8
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]+	273.091016	159.1
[M+Na]+	295.072958	170.5
[M-H]-	271.076464	169.2
[M+NH4]+	290.117563	176.0
[M+K]+	311.046898	165.6
[M+H-H2O]+	255.081000	150.5
[M+HCOO]-	317.081941	182.2
[M+CH3COO]-	331.097591	172.8
[M+Na-2H]-	293.058406	169.9
[M]+	272.08319142	162.4
[M]-	272.08428858	162.4

Literature stripe

literature stripe

Patent stripe

patents stripe