CID 16727915

3-oxo-5-(3,4,5-trichloroanilino)isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H4Cl3N3OS
SMILES
C1=C(C=C(C(=C1Cl)Cl)Cl)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H4Cl3N3OS/c11-6-1-4(2-7(12)8(6)13)15-10-5(3-14)9(17)16-18-10/h1-2,15H,(H,16,17)
InChIKey
VOGPAFPMWUZCGA-UHFFFAOYSA-N
Compound name
3-oxo-5-(3,4,5-trichloroanilino)-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

318.91406 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.92134 172.8
[M+Na]+ 341.90328 187.1
[M-H]- 317.90678 176.2
[M+NH4]+ 336.94788 187.6
[M+K]+ 357.87722 178.7
[M+H-H2O]+ 301.91132 162.3
[M+HCOO]- 363.91226 175.3
[M+CH3COO]- 377.92791 182.4
[M+Na-2H]- 339.88873 170.9
[M]+ 318.91351 171.4
[M]- 318.91461 171.4
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.