CID 2746402

Oprea1_459825

Structural Information

Molecular Formula
C15H13ClN2O
SMILES
CC1=CC(=C(C(=O)N1CC2=CC=C(C=C2)Cl)C#N)C
InChI
InChI=1S/C15H13ClN2O/c1-10-7-11(2)18(15(19)14(10)8-17)9-12-3-5-13(16)6-4-12/h3-7H,9H2,1-2H3
InChIKey
PQBRWVPFQZTYGV-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4,6-dimethyl-2-oxopyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

272.07166 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.078936 160.5
[M+Na]+ 295.060878 174.1
[M-H]- 271.064384 165.3
[M+NH4]+ 290.105483 175.4
[M+K]+ 311.034818 166.8
[M+H-H2O]+ 255.068920 147.0
[M+HCOO]- 317.069861 175.7
[M+CH3COO]- 331.085511 209.9
[M+Na-2H]- 293.046326 163.4
[M]+ 272.07111142 159.4
[M]- 272.07220858 159.4
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

No patent data available for this compound.