CID 963093

667435-87-2

Structural Information

Molecular Formula

C₈H₉N₃S₂

SMILES

CN1C(=NNC1=S)CC2=CC=CS2

InChI

InChI=1S/C8H9N3S2/c1-11-7(9-10-8(11)12)5-6-3-2-4-13-6/h2-4H,5H2,1H3,(H,10,12)

InChIKey

YETVNCCVPUJBQA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 3
Patents: 211.02379 Da
Monoisotopic Mass: 1.3
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]+	212.03107	143.6
[M+Na]+	234.01301	156.0
[M+NH4]+	229.05761	152.0
[M+K]+	249.98695	149.2
[M-H]-	210.01651	145.6
[M+Na-2H]-	231.99846	148.9
[M]+	211.02324	146.8
[M]-	211.02434	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe