CID 16727927

3-oxo-5-[[5-(trifluoromethyl)-2-pyridyl]amino]isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C10H5F3N4OS
SMILES
C1=CC(=NC=C1C(F)(F)F)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C10H5F3N4OS/c11-10(12,13)5-1-2-7(15-4-5)16-9-6(3-14)8(18)17-19-9/h1-2,4H,(H,15,16)(H,17,18)
InChIKey
BINOXOIKNBPBIR-UHFFFAOYSA-N
Compound name
3-oxo-5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

286.0136 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02088 159.4
[M+Na]+ 309.00282 171.0
[M-H]- 285.00632 158.4
[M+NH4]+ 304.04742 172.1
[M+K]+ 324.97676 165.6
[M+H-H2O]+ 269.01086 142.9
[M+HCOO]- 331.01180 170.0
[M+CH3COO]- 345.02745 205.9
[M+Na-2H]- 306.98827 160.3
[M]+ 286.01305 151.3
[M]- 286.01415 151.3
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.