CID 16227486

923723-76-6

Structural Information

Molecular Formula

C₉H₄Cl₂N₂S

SMILES

C1=CC=C2C(=C1)N=C(S2)C(C#N)(Cl)Cl

InChI

InChI=1S/C9H4Cl2N2S/c10-9(11,5-12)8-13-6-3-1-2-4-7(6)14-8/h1-4H

InChIKey

JOUFEXYUGSESJE-UHFFFAOYSA-N

Compound name

2-(1,3-benzothiazol-2-yl)-2,2-dichloroacetonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 241.94722 Da
Monoisotopic Mass: 3.3
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]+	242.95450	146.2
[M+Na]+	264.93644	160.3
[M+NH4]+	259.98104	152.8
[M+K]+	280.91038	149.4
[M-H]-	240.93994	141.3
[M+Na-2H]-	262.92189	150.8
[M]+	241.94667	147.1
[M]-	241.94777	147.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe