CID 2743067

38449-51-3

Structural Information

Molecular Formula

C₆H₁₁N₃S

SMILES

CC(C)(C)C1=NC(=S)NN1

InChI

InChI=1S/C6H11N3S/c1-6(2,3)4-7-5(10)9-8-4/h1-3H3,(H2,7,8,9,10)

InChIKey

HKLNUWXQCMKCNX-UHFFFAOYSA-N

Compound name

5-tert-butyl-1,2-dihydro-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 87
Patents: 157.06737 Da
Monoisotopic Mass: 1.2
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]+	158.074646	134.6
[M+Na]+	180.056588	144.7
[M-H]-	156.060094	132.5
[M+NH4]+	175.101193	153.2
[M+K]+	196.030528	140.7
[M+H-H2O]+	140.064630	128.8
[M+HCOO]-	202.065571	147.4
[M+CH3COO]-	216.081221	169.2
[M+Na-2H]-	178.042036	136.8
[M]+	157.06682142	133.2
[M]-	157.06791858	133.2

Literature stripe

literature stripe

Patent stripe

patents stripe