CID 16727881

Chembl212305

Structural Information

Molecular Formula
C11H5ClF3N3OS
SMILES
C1=CC(=C(C=C1NC2=C(C(=O)NS2)C#N)C(F)(F)F)Cl
InChI
InChI=1S/C11H5ClF3N3OS/c12-8-2-1-5(3-7(8)11(13,14)15)17-10-6(4-16)9(19)18-20-10/h1-3,17H,(H,18,19)
InChIKey
BZVWBEODPDIHHT-UHFFFAOYSA-N
Compound name
5-[4-chloro-3-(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

318.9794 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.98668 167.6
[M+Na]+ 341.96862 180.7
[M-H]- 317.97212 168.4
[M+NH4]+ 337.01322 181.7
[M+K]+ 357.94256 173.3
[M+H-H2O]+ 301.97666 152.9
[M+HCOO]- 363.97760 175.2
[M+CH3COO]- 377.99325 210.5
[M+Na-2H]- 339.95407 167.2
[M]+ 318.97885 161.8
[M]- 318.97995 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe