CID 139594214

146887-34-5

Structural Information

Molecular Formula

C₁₉H₁₅ClN₄O

SMILES

C1=CC=C(C=C1)C(CC(=O)C2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N

InChI

InChI=1S/C19H15ClN4O/c20-17-8-6-15(7-9-17)18(25)10-19(11-21,12-24-14-22-13-23-24)16-4-2-1-3-5-16/h1-9,13-14H,10,12H2

InChIKey

AQQYGOKTYQRYOU-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-4-oxo-2-phenyl-2-(1,2,4-triazol-1-ylmethyl)butanenitrile

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 350.09344 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]+	351.100716	185.8
[M+Na]+	373.082658	194.8
[M-H]-	349.086164	188.2
[M+NH4]+	368.127263	194.4
[M+K]+	389.056598	186.1
[M+H-H2O]+	333.090700	167.7
[M+HCOO]-	395.091641	195.8
[M+CH3COO]-	409.107291	193.0
[M+Na-2H]-	371.068106	187.7
[M]+	350.09289142	181.8
[M]-	350.09398858	181.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.