CID 2726567

287196-91-2

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

10
References

20
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

literature stripe

Patent stripe

patents stripe