CID 1477185

6-(4-chlorophenyl)-1,2-dihydro-2-oxo-4-(trifluoromethyl)-3-pyridinecarbonitrile

Structural Information

Molecular Formula
C13H6ClF3N2O
SMILES
C1=CC(=CC=C1C2=CC(=C(C(=O)N2)C#N)C(F)(F)F)Cl
InChI
InChI=1S/C13H6ClF3N2O/c14-8-3-1-7(2-4-8)11-5-10(13(15,16)17)9(6-18)12(20)19-11/h1-5H,(H,19,20)
InChIKey
GCYUFUYBMMTSDV-UHFFFAOYSA-N
Compound name
6-(4-chlorophenyl)-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

28
Patents

298.0121 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.01938 160.5
[M+Na]+ 321.00132 173.7
[M-H]- 297.00482 160.4
[M+NH4]+ 316.04592 173.2
[M+K]+ 336.97526 165.6
[M+H-H2O]+ 281.00936 145.2
[M+HCOO]- 343.01030 170.6
[M+CH3COO]- 357.02595 208.2
[M+Na-2H]- 318.98677 163.4
[M]+ 298.01155 153.1
[M]- 298.01265 153.1
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