CID 355688

3-benzylchromone

Structural Information

Molecular Formula

C₁₆H₁₂O₂

SMILES

C1=CC=C(C=C1)CC2=COC3=CC=CC=C3C2=O

InChI

InChI=1S/C16H12O2/c17-16-13(10-12-6-2-1-3-7-12)11-18-15-9-5-4-8-14(15)16/h1-9,11H,10H2

InChIKey

BFJYQLLNETVOKQ-UHFFFAOYSA-N

Compound name

3-benzylchromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 236.08372 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]+	237.090996	149.8
[M+Na]+	259.072938	159.3
[M-H]-	235.076444	158.5
[M+NH4]+	254.117543	167.2
[M+K]+	275.046878	155.8
[M+H-H2O]+	219.080980	142.1
[M+HCOO]-	281.081921	173.0
[M+CH3COO]-	295.097571	163.5
[M+Na-2H]-	257.058386	159.2
[M]+	236.08317142	151.8
[M]-	236.08426858	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe