CID 2732043

883045-98-5

Structural Information

Molecular Formula

C₇H₇N₃S₃

SMILES

C1=CSC(=C1)CNC2=NNC(=S)S2

InChI

InChI=1S/C7H7N3S3/c11-7-10-9-6(13-7)8-4-5-2-1-3-12-5/h1-3H,4H2,(H,8,9)(H,10,11)

InChIKey

MPSGCOIDZLKDBU-UHFFFAOYSA-N

Compound name

5-(thiophen-2-ylmethylamino)-3H-1,3,4-thiadiazole-2-thione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 0
Patents: 228.98021 Da
Monoisotopic Mass: 1.9
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]+	229.98749	142.1
[M+Na]+	251.96943	155.1
[M-H]-	227.97293	146.1
[M+NH4]+	247.01403	161.5
[M+K]+	267.94337	147.8
[M+H-H2O]+	211.97747	137.1
[M+HCOO]-	273.97841	152.8
[M+CH3COO]-	287.99406	154.9
[M+Na-2H]-	249.95488	142.0
[M]+	228.97966	143.4
[M]-	228.98076	143.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.