CID 20316388

72076-59-6

Structural Information

Molecular Formula

C₁₄H₁₃NO

SMILES

CC1=CC=C(C=C1)C(=O)CC2=CC=CC=N2

InChI

InChI=1S/C14H13NO/c1-11-5-7-12(8-6-11)14(16)10-13-4-2-3-9-15-13/h2-9H,10H2,1H3

InChIKey

GSDQHQGFZHVAPE-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)-2-pyridin-2-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 211.09972 Da
Monoisotopic Mass: 2.5
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]+	212.106996	146.3
[M+Na]+	234.088938	153.9
[M-H]-	210.092444	151.6
[M+NH4]+	229.133543	163.4
[M+K]+	250.062878	150.2
[M+H-H2O]+	194.096980	138.3
[M+HCOO]-	256.097921	168.8
[M+CH3COO]-	270.113571	187.8
[M+Na-2H]-	232.074386	152.6
[M]+	211.09917142	146.4
[M]-	211.10026858	146.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe