CID 698147

22123-11-1

Structural Information

Molecular Formula
C11H5F3N2OS
SMILES
C1=CSC(=C1)C2=CC(=C(C(=O)N2)C#N)C(F)(F)F
InChI
InChI=1S/C11H5F3N2OS/c12-11(13,14)7-4-8(9-2-1-3-18-9)16-10(17)6(7)5-15/h1-4H,(H,16,17)
InChIKey
UBBGOCKMIMCHLZ-UHFFFAOYSA-N
Compound name
2-oxo-6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

4
Patents

270.00748 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.01476 157.8
[M+Na]+ 292.99670 170.6
[M-H]- 269.00020 158.6
[M+NH4]+ 288.04130 173.0
[M+K]+ 308.97064 164.5
[M+H-H2O]+ 253.00474 142.6
[M+HCOO]- 315.00568 168.7
[M+CH3COO]- 329.02133 201.7
[M+Na-2H]- 290.98215 157.8
[M]+ 270.00693 150.5
[M]- 270.00803 150.5
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