CID 23891

3-ethyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₄H₇N₃

SMILES

CCC1=NC=NN1

InChI

InChI=1S/C4H7N3/c1-2-4-5-3-6-7-4/h3H,2H2,1H3,(H,5,6,7)

InChIKey

JDIPHBYZUMQFQV-UHFFFAOYSA-N

Compound name

5-ethyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 552
Patents: 97.063995 Da
Monoisotopic Mass: 0.8
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]+	98.071271	117.5
[M+Na]+	120.05321	129.1
[M+NH4]+	115.09782	125.2
[M+K]+	136.02715	125.5
[M-H]-	96.056719	116.9
[M+Na-2H]-	118.03866	123.6
[M]+	97.063446	118.7
[M]-	97.064544	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe