CID 21547708

23161-10-6

Structural Information

Molecular Formula

C₅H₉N₃

SMILES

CC(C)C1=NC=NN1

InChI

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

InChIKey

AJNQPSCMOSUVKK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1637
Patents: 111.07965 Da
Monoisotopic Mass: 1.1
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	122.0
[M+Na]+	134.06887	133.1
[M+NH4]+	129.11347	129.6
[M+K]+	150.04281	130.1
[M-H]-	110.07237	121.3
[M+Na-2H]-	132.05432	127.6
[M]+	111.07910	123.1
[M]-	111.08020	123.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe