CID 9920642

221525-03-7

Structural Information

Molecular Formula

C₇H₇N₃S₂

SMILES

C1=CSC(=C1)CC2=NC(=S)NN2

InChI

InChI=1S/C7H7N3S2/c11-7-8-6(9-10-7)4-5-2-1-3-12-5/h1-3H,4H2,(H2,8,9,10,11)

InChIKey

OPRCHHIZLFWMPW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.00813 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]+	198.01541	136.3
[M+Na]+	219.99735	149.4
[M-H]-	196.00085	138.4
[M+NH4]+	215.04195	155.5
[M+K]+	235.97129	143.3
[M+H-H2O]+	180.00539	130.8
[M+HCOO]-	242.00633	149.3
[M+CH3COO]-	256.02198	149.6
[M+Na-2H]-	217.98280	135.9
[M]+	197.00758	137.4
[M]-	197.00868	137.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe