CID 6320553

Chembl180008

Structural Information

Molecular Formula
C19H23N3O
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC=CC(=C2)C)N(C)CC#N)C
InChI
InChI=1S/C19H23N3O/c1-5-16-14(3)21-19(23)18(22(4)10-9-20)17(16)12-15-8-6-7-13(2)11-15/h6-8,11H,5,10,12H2,1-4H3,(H,21,23)
InChIKey
BTAYUWNJKKALGC-UHFFFAOYSA-N
Compound name
2-[[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-methylamino]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

309.1841 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.19138 176.9
[M+Na]+ 332.17332 186.6
[M-H]- 308.17682 181.1
[M+NH4]+ 327.21792 189.0
[M+K]+ 348.14726 180.9
[M+H-H2O]+ 292.18136 161.7
[M+HCOO]- 354.18230 194.7
[M+CH3COO]- 368.19795 222.6
[M+Na-2H]- 330.15877 177.2
[M]+ 309.18355 173.7
[M]- 309.18465 173.7
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.