CID 53532523

3-(1h-1,2,4-triazol-5-yl)benzonitrile

Structural Information

Molecular Formula

C₉H₆N₄

SMILES

C1=CC(=CC(=C1)C2=NC=NN2)C#N

InChI

InChI=1S/C9H6N4/c10-5-7-2-1-3-8(4-7)9-11-6-12-13-9/h1-4,6H,(H,11,12,13)

InChIKey

OTTGRDYAQXLEFB-UHFFFAOYSA-N

Compound name

3-(1H-1,2,4-triazol-5-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 170.05925 Da
Monoisotopic Mass: 1.4
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]+	171.066526	134.3
[M+Na]+	193.048468	144.8
[M-H]-	169.051974	134.2
[M+NH4]+	188.093073	149.1
[M+K]+	209.022408	139.9
[M+H-H2O]+	153.056510	118.4
[M+HCOO]-	215.057451	151.5
[M+CH3COO]-	229.073101	145.2
[M+Na-2H]-	191.033916	140.3
[M]+	170.05870142	126.9
[M]-	170.05979858	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe