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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.95450 158.9
[M+Na]+ 264.93644 173.8
[M-H]- 240.93994 162.4
[M+NH4]+ 259.98104 178.2
[M+K]+ 280.91038 166.4
[M+H-H2O]+ 224.94448 148.1
[M+HCOO]- 286.94542 165.3
[M+CH3COO]- 300.96107 170.6
[M+Na-2H]- 262.92189 162.8
[M]+ 241.94667 159.6
[M]- 241.94777 159.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe