CID 2795839

3-phenyl-1,2,4-thiadiazole-5-thiol

Structural Information

Molecular Formula

C₈H₆N₂S₂

SMILES

C1=CC=C(C=C1)C2=NC(=S)SN2

InChI

InChI=1S/C8H6N2S2/c11-8-9-7(10-12-8)6-4-2-1-3-5-6/h1-5H,(H,9,10,11)

InChIKey

NAKQCFRTJSBUPT-UHFFFAOYSA-N

Compound name

3-phenyl-2H-1,2,4-thiadiazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 193.99724 Da
Monoisotopic Mass: 2.2
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]+	195.00452	136.2
[M+Na]+	216.98646	149.6
[M+NH4]+	212.03106	145.8
[M+K]+	232.96040	140.4
[M-H]-	192.98996	139.6
[M+Na-2H]-	214.97191	143.5
[M]+	193.99669	140.0
[M]-	193.99779	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe