CID 11321536

339333-76-5

Structural Information

Molecular Formula

C₁₃H₁₁NO

SMILES

CC(=O)C1=CC=CC(=C1)C2=CC=NC=C2

InChI

InChI=1S/C13H11NO/c1-10(15)12-3-2-4-13(9-12)11-5-7-14-8-6-11/h2-9H,1H3

InChIKey

ZLJWVMPGPJLLBA-UHFFFAOYSA-N

Compound name

1-(3-pyridin-4-ylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 197.08406 Da
Monoisotopic Mass: 2.2
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]+	198.091336	141.6
[M+Na]+	220.073278	149.7
[M-H]-	196.076784	147.2
[M+NH4]+	215.117883	159.3
[M+K]+	236.047218	146.2
[M+H-H2O]+	180.081320	133.8
[M+HCOO]-	242.082261	164.5
[M+CH3COO]-	256.097911	184.8
[M+Na-2H]-	218.058726	148.5
[M]+	197.08351142	141.3
[M]-	197.08460858	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe