CID 136758221

5-(piperazin-1-yl)-4h-1,2,4-triazol-3-ol dihydrochloride

Structural Information

Molecular Formula

C₆H₁₁N₅O

SMILES

C1CN(CCN1)C2=NNC(=O)N2

InChI

InChI=1S/C6H11N5O/c12-6-8-5(9-10-6)11-3-1-7-2-4-11/h7H,1-4H2,(H2,8,9,10,12)

InChIKey

KCVWARARGNEICO-UHFFFAOYSA-N

Compound name

3-piperazin-1-yl-1,4-dihydro-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 169.09636 Da
Monoisotopic Mass: -1.4
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]+	170.103636	138.6
[M+Na]+	192.085578	145.5
[M-H]-	168.089084	134.3
[M+NH4]+	187.130183	151.4
[M+K]+	208.059518	140.9
[M+H-H2O]+	152.093620	129.2
[M+HCOO]-	214.094561	151.2
[M+CH3COO]-	228.110211	148.0
[M+Na-2H]-	190.071026	142.4
[M]+	169.09581142	129.5
[M]-	169.09690858	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe