CID 15799

3-benzoylcoumarin

Structural Information

Molecular Formula

C₁₆H₁₀O₃

SMILES

C1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3OC2=O

InChI

InChI=1S/C16H10O3/c17-15(11-6-2-1-3-7-11)13-10-12-8-4-5-9-14(12)19-16(13)18/h1-10H

InChIKey

LPBMPRKJYKSRLL-UHFFFAOYSA-N

Compound name

3-benzoylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 1591
Patents: 250.06299 Da
Monoisotopic Mass: 3.5
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]+	251.07027	152.1
[M+Na]+	273.05221	161.4
[M-H]-	249.05571	161.0
[M+NH4]+	268.09681	168.7
[M+K]+	289.02615	158.5
[M+H-H2O]+	233.06025	144.4
[M+HCOO]-	295.06119	174.7
[M+CH3COO]-	309.07684	165.6
[M+Na-2H]-	271.03766	160.4
[M]+	250.06244	154.2
[M]-	250.06354	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe