CID 2804858

4-(tert-butyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₆H₁₁N₃S

SMILES

CC(C)(C)N1C=NNC1=S

InChI

InChI=1S/C6H11N3S/c1-6(2,3)9-4-7-8-5(9)10/h4H,1-3H3,(H,8,10)

InChIKey

REKNDUSQAVVPII-UHFFFAOYSA-N

Compound name

4-tert-butyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 42
Patents: 157.06737 Da
Monoisotopic Mass: 1.0
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]+	158.07465	135.4
[M+Na]+	180.05659	146.2
[M+NH4]+	175.10119	142.7
[M+K]+	196.03053	141.2
[M-H]-	156.06009	134.3
[M+Na-2H]-	178.04204	139.3
[M]+	157.06682	137.0
[M]-	157.06792	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe