CID 50877175

1258650-65-5

Structural Information

Molecular Formula

C₈H₉N₅

SMILES

C1=CC(=CN=C1)C2=NNC(=N2)CN

InChI

InChI=1S/C8H9N5/c9-4-7-11-8(13-12-7)6-2-1-3-10-5-6/h1-3,5H,4,9H2,(H,11,12,13)

InChIKey

WZMHLWGEAUJDGV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 175.0858 Da
Monoisotopic Mass: -0.5
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]+	176.09308	136.0
[M+Na]+	198.07502	145.0
[M-H]-	174.07852	136.1
[M+NH4]+	193.11962	151.2
[M+K]+	214.04896	140.6
[M+H-H2O]+	158.08306	126.6
[M+HCOO]-	220.08400	156.8
[M+CH3COO]-	234.09965	148.0
[M+Na-2H]-	196.06047	143.0
[M]+	175.08525	132.7
[M]-	175.08635	132.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe