CID 2825639

40108-65-4

Structural Information

Molecular Formula

C₁₆H₁₂ClN₃O

SMILES

C1=CC=C(C=C1)C2=NNC(=O)C(=N2)CC3=CC=C(C=C3)Cl

InChI

InChI=1S/C16H12ClN3O/c17-13-8-6-11(7-9-13)10-14-16(21)20-19-15(18-14)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)

InChIKey

XRFZVQYALJCILC-UHFFFAOYSA-N

Compound name

5-[(4-chlorophenyl)methyl]-3-phenyl-1H-1,2,4-triazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 297.0669 Da
Monoisotopic Mass: 3.2
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]+	298.074176	166.5
[M+Na]+	320.056118	176.8
[M-H]-	296.059624	170.9
[M+NH4]+	315.100723	177.4
[M+K]+	336.030058	168.4
[M+H-H2O]+	280.064160	155.9
[M+HCOO]-	342.065101	181.3
[M+CH3COO]-	356.080751	177.1
[M+Na-2H]-	318.041566	172.8
[M]+	297.06635142	167.0
[M]-	297.06744858	167.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.