CID 720072

Timtec1_001041

Structural Information

Molecular Formula

C₂₀H₁₇N₄

SMILES

C1=CC=C(C=C1)NC2=NN(C=[N+]2C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C20H17N4/c1-4-10-17(11-5-1)21-20-22-24(19-14-8-3-9-15-19)16-23(20)18-12-6-2-7-13-18/h1-16H,(H,21,22)/q+1

InChIKey

VCENNVLGXGBYPH-UHFFFAOYSA-N

Compound name

N,1,4-triphenyl-1,2,4-triazol-4-ium-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 115
Patents: 313.14532 Da
Monoisotopic Mass: 5.3
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]+	314.152596	175.8
[M+Na]+	336.134538	182.7
[M-H]-	312.138044	184.8
[M+NH4]+	331.179143	186.2
[M+K]+	352.108478	169.9
[M+H-H2O]+	296.142580	166.1
[M+HCOO]-	358.143521	197.7
[M+CH3COO]-	372.159171	185.8
[M+Na-2H]-	334.119986	183.9
[M]+	313.14477142	172.7
[M]-	313.14586858	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe