CID 498453

1-tert-butyl-1h-1,2,4-triazole

Structural Information

Molecular Formula

C₆H₁₁N₃

SMILES

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

InChI

InChI=1S/C6H11N3/c1-6(2,3)9-5-7-4-8-9/h4-5H,1-3H3

InChIKey

RMEWUNSSPFOXLH-UHFFFAOYSA-N

Compound name

1-tert-butyl-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 662
Patents: 125.0953 Da
Monoisotopic Mass: 0.9
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]+	126.10258	126.0
[M+Na]+	148.08452	137.5
[M+NH4]+	143.12912	133.7
[M+K]+	164.05846	134.4
[M-H]-	124.08802	125.4
[M+Na-2H]-	146.06997	132.2
[M]+	125.09475	127.4
[M]-	125.09585	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe