CID 50988717

5-(aminomethyl)-4-cyclopropyl-4h-1,2,4-triazole-3-thiol hydrochloride

Structural Information

Molecular Formula

C₆H₁₀N₄S

SMILES

C1CC1N2C(=NNC2=S)CN

InChI

InChI=1S/C6H10N4S/c7-3-5-8-9-6(11)10(5)4-1-2-4/h4H,1-3,7H2,(H,9,11)

InChIKey

OUWXYTANRQTXTO-UHFFFAOYSA-N

Compound name

3-(aminomethyl)-4-cyclopropyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.06262 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]+	171.069896	136.0
[M+Na]+	193.051838	147.8
[M-H]-	169.055344	138.6
[M+NH4]+	188.096443	149.3
[M+K]+	209.025778	141.7
[M+H-H2O]+	153.059880	128.7
[M+HCOO]-	215.060821	152.9
[M+CH3COO]-	229.076471	148.2
[M+Na-2H]-	191.037286	137.4
[M]+	170.06207142	136.8
[M]-	170.06316858	136.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.