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	129.2
[M+Na]+	164.07943	140.1
[M+NH4]+	159.12403	135.6
[M+K]+	180.05337	137.9
[M-H]-	140.08293	127.3
[M+Na-2H]-	162.06488	133.9
[M]+	141.08966	130.0
[M]-	141.09076	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe