CID 392505

Nsc693022

Structural Information

Molecular Formula
C16H9FN2OS
SMILES
C1=CC=C(C(=C1)C(=O)C(C#N)C2=NC3=CC=CC=C3S2)F
InChI
InChI=1S/C16H9FN2OS/c17-12-6-2-1-5-10(12)15(20)11(9-18)16-19-13-7-3-4-8-14(13)21-16/h1-8,11H
InChIKey
CKUAREVUADKYDU-UHFFFAOYSA-N
Compound name
2-(1,3-benzothiazol-2-yl)-3-(2-fluorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.04196 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.04924 173.8
[M+Na]+ 319.03118 186.4
[M-H]- 295.03468 178.3
[M+NH4]+ 314.07578 189.2
[M+K]+ 335.00512 178.7
[M+H-H2O]+ 279.03922 159.1
[M+HCOO]- 341.04016 187.1
[M+CH3COO]- 355.05581 183.9
[M+Na-2H]- 317.01663 174.2
[M]+ 296.04141 171.2
[M]- 296.04251 171.2
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

No patent data available for this compound.