CID 98576

37160-06-8

Structural Information

Molecular Formula

C₁₆H₁₁N₅

SMILES

C1=CC=C(C=C1)C2=NC3=NN=CN3N=C2C4=CC=CC=C4

InChI

InChI=1S/C16H11N5/c1-3-7-12(8-4-1)14-15(13-9-5-2-6-10-13)20-21-11-17-19-16(21)18-14/h1-11H

InChIKey

IGAUVIZYYOFFHR-UHFFFAOYSA-N

Compound name

6,7-diphenyl-[1,2,4]triazolo[4,3-b][1,2,4]triazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 273.10144 Da
Monoisotopic Mass: 2.4
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]+	274.10872	162.5
[M+Na]+	296.09066	173.8
[M-H]-	272.09416	167.2
[M+NH4]+	291.13526	174.0
[M+K]+	312.06460	166.3
[M+H-H2O]+	256.09870	150.4
[M+HCOO]-	318.09964	182.3
[M+CH3COO]-	332.11529	173.8
[M+Na-2H]-	294.07611	171.1
[M]+	273.10089	163.6
[M]-	273.10199	163.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe