CID 1239166

30682-81-6

Structural Information

Molecular Formula

C₄H₄F₃N₃S

SMILES

CN1C(=NNC1=S)C(F)(F)F

InChI

InChI=1S/C4H4F3N3S/c1-10-2(4(5,6)7)8-9-3(10)11/h1H3,(H,9,11)

InChIKey

HUZASKHMPBJXJP-UHFFFAOYSA-N

Compound name

4-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 125
Patents: 183.0078 Da
Monoisotopic Mass: 1.1
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]+	184.01508	129.7
[M+Na]+	205.99702	142.0
[M-H]-	182.00052	125.5
[M+NH4]+	201.04162	148.0
[M+K]+	221.97096	138.0
[M+H-H2O]+	166.00506	121.4
[M+HCOO]-	228.00600	141.5
[M+CH3COO]-	242.02165	175.2
[M+Na-2H]-	203.98247	131.3
[M]+	183.00725	126.6
[M]-	183.00835	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe