CID 2824051

3-[2-(3-phenoxyphenyl)acetyl]benzonitrile

Structural Information

Molecular Formula

C₂₁H₁₅NO₂

SMILES

C1=CC=C(C=C1)OC2=CC=CC(=C2)CC(=O)C3=CC=CC(=C3)C#N

InChI

InChI=1S/C21H15NO2/c22-15-17-7-4-8-18(12-17)21(23)14-16-6-5-11-20(13-16)24-19-9-2-1-3-10-19/h1-13H,14H2

InChIKey

CMMDWFJQYJTCHH-UHFFFAOYSA-N

Compound name

3-[2-(3-phenoxyphenyl)acetyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 313.1103 Da
Monoisotopic Mass: 4.4
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]+	314.117576	180.8
[M+Na]+	336.099518	190.2
[M-H]-	312.103024	187.9
[M+NH4]+	331.144123	192.8
[M+K]+	352.073458	182.1
[M+H-H2O]+	296.107560	165.1
[M+HCOO]-	358.108501	199.6
[M+CH3COO]-	372.124151	190.1
[M+Na-2H]-	334.084966	183.5
[M]+	313.10975142	176.1
[M]-	313.11084858	176.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.