CID 136227106

1-tert-butyl-4,5-dihydro-1h-1,2,4-triazol-5-one

Structural Information

Molecular Formula

C₆H₁₁N₃O

SMILES

CC(C)(C)N1C(=O)NC=N1

InChI

InChI=1S/C6H11N3O/c1-6(2,3)9-5(10)7-4-8-9/h4H,1-3H3,(H,7,8,10)

InChIKey

WWGWIEDOVSRZPU-UHFFFAOYSA-N

Compound name

2-tert-butyl-4H-1,2,4-triazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 141.09021 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]+	142.09749	129.9
[M+Na]+	164.07943	139.8
[M-H]-	140.08293	128.8
[M+NH4]+	159.12403	149.0
[M+K]+	180.05337	138.1
[M+H-H2O]+	124.08747	123.4
[M+HCOO]-	186.08841	149.5
[M+CH3COO]-	200.10406	169.9
[M+Na-2H]-	162.06488	136.5
[M]+	141.08966	129.6
[M]-	141.09076	129.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe