CID 15347676

24463-56-7

Structural Information

Molecular Formula

C₅H₉N₃

SMILES

CC(C)N1C=NN=C1

InChI

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

InChIKey

UJAKGOWRYPECKS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 525
Patents: 111.07965 Da
Monoisotopic Mass: 0.1
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	121.1
[M+Na]+	134.06887	130.0
[M-H]-	110.07237	120.9
[M+NH4]+	129.11347	141.7
[M+K]+	150.04281	129.7
[M+H-H2O]+	94.076910	113.6
[M+HCOO]-	156.07785	142.8
[M+CH3COO]-	170.09350	168.6
[M+Na-2H]-	132.05432	127.7
[M]+	111.07910	121.2
[M]-	111.08020	121.2

Literature stripe

literature stripe

Patent stripe

patents stripe