CID 22029197

2-mercaptobenzo[d]thiazole-6-carbonitrile

Structural Information

Molecular Formula

C₈H₄N₂S₂

SMILES

C1=CC2=C(C=C1C#N)SC(=S)N2

InChI

InChI=1S/C8H4N2S2/c9-4-5-1-2-6-7(3-5)12-8(11)10-6/h1-3H,(H,10,11)

InChIKey

XRIDVJQTZRUCDJ-UHFFFAOYSA-N

Compound name

2-sulfanylidene-3H-1,3-benzothiazole-6-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
Patents: 191.9816 Da
Monoisotopic Mass: 2.1
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]+	192.98888	130.1
[M+Na]+	214.97082	142.9
[M+NH4]+	210.01542	136.6
[M+K]+	230.94476	131.6
[M-H]-	190.97432	125.5
[M+Na-2H]-	212.95627	133.8
[M]+	191.98105	130.7
[M]-	191.98215	130.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe