CID 104346

52883-26-8

Structural Information

Molecular Formula

C₆H₁₁N₃O

SMILES

CCC1=NNC(=O)N1CC

InChI

InChI=1S/C6H11N3O/c1-3-5-7-8-6(10)9(5)4-2/h3-4H2,1-2H3,(H,8,10)

InChIKey

UEUMMYRZUZKMRI-UHFFFAOYSA-N

Compound name

3,4-diethyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 141.09021 Da
Monoisotopic Mass: 0.2
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]+	142.09749	128.3
[M+Na]+	164.07943	138.7
[M-H]-	140.08293	127.1
[M+NH4]+	159.12403	147.5
[M+K]+	180.05337	136.5
[M+H-H2O]+	124.08747	121.3
[M+HCOO]-	186.08841	149.5
[M+CH3COO]-	200.10406	171.5
[M+Na-2H]-	162.06488	133.5
[M]+	141.08966	128.9
[M]-	141.09076	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe