CID 5087330

6-(4-fluorophenyl)-4-methyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Structural Information

Molecular Formula
C13H9FN2O
SMILES
CC1=C(C(=O)NC(=C1)C2=CC=C(C=C2)F)C#N
InChI
InChI=1S/C13H9FN2O/c1-8-6-12(16-13(17)11(8)7-15)9-2-4-10(14)5-3-9/h2-6H,1H3,(H,16,17)
InChIKey
IXTCNJCPCQHFLF-UHFFFAOYSA-N
Compound name
6-(4-fluorophenyl)-4-methyl-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.06989 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.07717 149.6
[M+Na]+ 251.05911 161.8
[M-H]- 227.06261 152.0
[M+NH4]+ 246.10371 164.2
[M+K]+ 267.03305 155.4
[M+H-H2O]+ 211.06715 135.0
[M+HCOO]- 273.06809 167.1
[M+CH3COO]- 287.08374 200.3
[M+Na-2H]- 249.04456 153.5
[M]+ 228.06934 142.8
[M]- 228.07044 142.8
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

No patent data available for this compound.