CID 2805086

332110-36-8

Structural Information

Molecular Formula

C₆H₄N₄S₃

SMILES

C(C#N)SC1=NSC(=N1)SCC#N

InChI

InChI=1S/C6H4N4S3/c7-1-3-11-5-9-6(13-10-5)12-4-2-8/h3-4H2

InChIKey

DEINMJVIGSQZRF-UHFFFAOYSA-N

Compound name

2-[[5-(cyanomethylsulfanyl)-1,2,4-thiadiazol-3-yl]sulfanyl]acetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 227.95981 Da
Monoisotopic Mass: 2.0
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]+	228.96709	146.9
[M+Na]+	250.94903	154.1
[M+NH4]+	245.99363	148.4
[M+K]+	266.92297	143.6
[M-H]-	226.95253	137.6
[M+Na-2H]-	248.93448	146.1
[M]+	227.95926	144.9
[M]-	227.96036	144.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.