CID 489607

4-(3,5-dimethylbenzyl)-5-ethyl-6-hydroxy-2-oxo-1,2-dihydropyridine-3-carbonitrile

Structural Information

Molecular Formula
C17H18N2O2
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC(=C2)C)C)C#N)O
InChI
InChI=1S/C17H18N2O2/c1-4-13-14(15(9-18)17(21)19-16(13)20)8-12-6-10(2)5-11(3)7-12/h5-7H,4,8H2,1-3H3,(H2,19,20,21)
InChIKey
ZMRIHHBILZJVJU-UHFFFAOYSA-N
Compound name
4-[(3,5-dimethylphenyl)methyl]-5-ethyl-6-hydroxy-2-oxo-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.13684 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.14412 168.0
[M+Na]+ 305.12606 179.7
[M-H]- 281.12956 170.7
[M+NH4]+ 300.17066 180.5
[M+K]+ 321.10000 173.1
[M+H-H2O]+ 265.13410 154.2
[M+HCOO]- 327.13504 184.1
[M+CH3COO]- 341.15069 210.6
[M+Na-2H]- 303.11151 168.7
[M]+ 282.13629 163.8
[M]- 282.13739 163.8
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.