CID 58460048

3-chloro-5-((2-oxo-4-(trifluoromethyl)-1,2-dihydropyridin-3-yl)oxy)benzonitrile

Structural Information

Molecular Formula
C13H6ClF3N2O2
SMILES
C1=CNC(=O)C(=C1C(F)(F)F)OC2=CC(=CC(=C2)C#N)Cl
InChI
InChI=1S/C13H6ClF3N2O2/c14-8-3-7(6-18)4-9(5-8)21-11-10(13(15,16)17)1-2-19-12(11)20/h1-5H,(H,19,20)
InChIKey
HWTORHRJFMRBLG-UHFFFAOYSA-N
Compound name
3-chloro-5-[[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]oxy]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

314.007 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.01428 162.5
[M+Na]+ 336.99622 175.6
[M-H]- 312.99972 162.4
[M+NH4]+ 332.04082 174.6
[M+K]+ 352.97016 168.2
[M+H-H2O]+ 297.00426 147.0
[M+HCOO]- 359.00520 172.9
[M+CH3COO]- 373.02085 210.1
[M+Na-2H]- 334.98167 165.7
[M]+ 314.00645 156.4
[M]- 314.00755 156.4
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