CID 16727896

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

Structural Information

Molecular Formula
C11H6F3N3OS
SMILES
C1=CC(=CC=C1C(F)(F)F)NC2=C(C(=O)NS2)C#N
InChI
InChI=1S/C11H6F3N3OS/c12-11(13,14)6-1-3-7(4-2-6)16-10-8(5-15)9(18)17-19-10/h1-4,16H,(H,17,18)
InChIKey
VYQJXWHRRIFHRA-UHFFFAOYSA-N
Compound name
3-oxo-5-[4-(trifluoromethyl)anilino]-1,2-thiazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

285.01837 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.02565 161.7
[M+Na]+ 308.00759 173.4
[M-H]- 284.01109 162.2
[M+NH4]+ 303.05219 175.9
[M+K]+ 323.98153 167.5
[M+H-H2O]+ 268.01563 146.1
[M+HCOO]- 330.01657 173.3
[M+CH3COO]- 344.03222 206.1
[M+Na-2H]- 305.99304 162.2
[M]+ 285.01782 153.7
[M]- 285.01892 153.7
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

patents stripe