CID 12762443

1-isopropyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₅H₉N₃

SMILES

CC(C)N1C=NC=N1

InChI

InChI=1S/C5H9N3/c1-5(2)8-4-6-3-7-8/h3-5H,1-2H3

InChIKey

RDTUDLGSHURRHY-UHFFFAOYSA-N

Compound name

1-propan-2-yl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 363
Patents: 111.07965 Da
Monoisotopic Mass: 0.7
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]+	112.08693	121.5
[M+Na]+	134.06887	133.2
[M+NH4]+	129.11347	129.4
[M+K]+	150.04281	129.9
[M-H]-	110.07237	121.3
[M+Na-2H]-	132.05432	127.7
[M]+	111.07910	122.9
[M]-	111.08020	122.9

Literature stripe

literature stripe

Patent stripe

patents stripe