CID 389497

Nsc685783

Structural Information

Molecular Formula

C₆H₁₁N₃O₂

SMILES

CCC1=NNC(=O)N1CCO

InChI

InChI=1S/C6H11N3O2/c1-2-5-7-8-6(11)9(5)3-4-10/h10H,2-4H2,1H3,(H,8,11)

InChIKey

JOJJQFJYTCCDLE-UHFFFAOYSA-N

Compound name

3-ethyl-4-(2-hydroxyethyl)-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 157.08513 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]+	158.09241	132.1
[M+Na]+	180.07435	141.9
[M-H]-	156.07785	129.5
[M+NH4]+	175.11895	149.8
[M+K]+	196.04829	139.2
[M+H-H2O]+	140.08239	125.1
[M+HCOO]-	202.08333	151.9
[M+CH3COO]-	216.09898	171.0
[M+Na-2H]-	178.05980	136.8
[M]+	157.08458	132.2
[M]-	157.08568	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe