CID 53747061

3-(azetidin-3-yl)-1h-1,2,4-triazole dihydrochloride

Structural Information

Molecular Formula

C₅H₈N₄

SMILES

C1C(CN1)C2=NC=NN2

InChI

InChI=1S/C5H8N4/c1-4(2-6-1)5-7-3-8-9-5/h3-4,6H,1-2H2,(H,7,8,9)

InChIKey

CYOLKBVDFPEWTH-UHFFFAOYSA-N

Compound name

5-(azetidin-3-yl)-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 124.0749 Da
Monoisotopic Mass: -0.6
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]+	125.082176	123.0
[M+Na]+	147.064118	129.6
[M-H]-	123.067624	121.5
[M+NH4]+	142.108723	133.6
[M+K]+	163.038058	129.8
[M+H-H2O]+	107.072160	109.7
[M+HCOO]-	169.073101	139.6
[M+CH3COO]-	183.088751	134.3
[M+Na-2H]-	145.049566	129.1
[M]+	124.07435142	126.3
[M]-	124.07544858	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe