CID 193439

2-(1h-1,2,4-triazol-5-yl)ethan-1-amine dihydrochloride

Structural Information

Molecular Formula

C₄H₈N₄

SMILES

C1=NNC(=N1)CCN

InChI

InChI=1S/C4H8N4/c5-2-1-4-6-3-7-8-4/h3H,1-2,5H2,(H,6,7,8)

InChIKey

GQJKIUVXXQXJFO-UHFFFAOYSA-N

Compound name

2-(1H-1,2,4-triazol-5-yl)ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 164
Patents: 112.0749 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]+	113.08218	120.8
[M+Na]+	135.06412	129.0
[M-H]-	111.06762	118.6
[M+NH4]+	130.10872	139.9
[M+K]+	151.03806	127.1
[M+H-H2O]+	95.072160	113.1
[M+HCOO]-	157.07310	142.6
[M+CH3COO]-	171.08875	166.1
[M+Na-2H]-	133.04957	128.0
[M]+	112.07435	117.4
[M]-	112.07545	117.4

Literature stripe

literature stripe

Patent stripe

patents stripe