CID 1639

Amitrole

Structural Information

Molecular Formula

C₂H₄N₄

SMILES

C1=NNC(=N1)N

InChI

InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)

InChIKey

KLSJWNVTNUYHDU-UHFFFAOYSA-N

Compound name

1H-1,2,4-triazol-5-amine

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1179
References: 57022
Patents: 84.043594 Da
Monoisotopic Mass: -0.4
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]+	85.050870	111.6
[M+Na]+	107.03281	122.0
[M+NH4]+	102.07742	119.0
[M+K]+	123.00675	119.7
[M-H]-	83.036318	111.1
[M+Na-2H]-	105.01826	117.5
[M]+	84.043045	112.5
[M]-	84.044143	112.5

Literature stripe

literature stripe

Patent stripe

patents stripe