CID 16727885

5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-isothiazole-4-carbonitrile

Structural Information

Molecular Formula
C12H5F6N3OS
SMILES
C1=C(C=C(C=C1C(F)(F)F)NC2=C(C(=O)NS2)C#N)C(F)(F)F
InChI
InChI=1S/C12H5F6N3OS/c13-11(14,15)5-1-6(12(16,17)18)3-7(2-5)20-10-8(4-19)9(22)21-23-10/h1-3,20H,(H,21,22)
InChIKey
PIIMTPOXLWYGDF-UHFFFAOYSA-N
Compound name
5-[3,5-bis(trifluoromethyl)anilino]-3-oxo-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

353.00574 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.01302 170.8
[M+Na]+ 375.99496 182.5
[M-H]- 351.99846 167.8
[M+NH4]+ 371.03956 182.3
[M+K]+ 391.96890 176.4
[M+H-H2O]+ 336.00300 153.2
[M+HCOO]- 398.00394 177.8
[M+CH3COO]- 412.01959 217.2
[M+Na-2H]- 373.98041 169.8
[M]+ 353.00519 159.5
[M]- 353.00629 159.5
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