CID 67120985

Schembl1685835

Structural Information

Molecular Formula

C₁₈H₁₃ClN₂O

SMILES

C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=CN=CC=C3

InChI

InChI=1S/C18H13ClN2O/c19-15-9-7-13(8-10-15)16-5-1-2-6-17(16)21-18(22)14-4-3-11-20-12-14/h1-12H,(H,21,22)

InChIKey

IHFCDYAEGQBUDY-UHFFFAOYSA-N

Compound name

N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 8
Patents: 308.07166 Da
Monoisotopic Mass: 4.0
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]+	309.078936	170.0
[M+Na]+	331.060878	177.9
[M-H]-	307.064384	178.1
[M+NH4]+	326.105483	183.3
[M+K]+	347.034818	170.9
[M+H-H2O]+	291.068920	160.6
[M+HCOO]-	353.069861	188.7
[M+CH3COO]-	367.085511	181.1
[M+Na-2H]-	329.046326	175.7
[M]+	308.07111142	170.7
[M]-	308.07220858	170.7

Literature stripe

literature stripe

Patent stripe

patents stripe