CID 13160545

90395-45-2

Structural Information

Molecular Formula

C₁₃H₁₁NO

SMILES

CC(=O)C1=CC=C(C=C1)C2=CN=CC=C2

InChI

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

InChIKey

YDAFIGBEEBFUKV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 62
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]+	198.09134	141.6
[M+Na]+	220.07328	149.7
[M-H]-	196.07678	147.2
[M+NH4]+	215.11788	159.3
[M+K]+	236.04722	146.2
[M+H-H2O]+	180.08132	133.8
[M+HCOO]-	242.08226	164.5
[M+CH3COO]-	256.09791	184.8
[M+Na-2H]-	218.05873	148.5
[M]+	197.08351	141.3
[M]-	197.08461	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe