CID 6320554

Chembl369599

Structural Information

Molecular Formula
C20H25N3O
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC=CC(=C2)C)N(C)CCC#N)C
InChI
InChI=1S/C20H25N3O/c1-5-17-15(3)22-20(24)19(23(4)11-7-10-21)18(17)13-16-9-6-8-14(2)12-16/h6,8-9,12H,5,7,11,13H2,1-4H3,(H,22,24)
InChIKey
IOVVYYZLKVPLRE-UHFFFAOYSA-N
Compound name
3-[[5-ethyl-6-methyl-4-[(3-methylphenyl)methyl]-2-oxo-1H-pyridin-3-yl]-methylamino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

323.19977 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.207046 180.8
[M+Na]+ 346.188988 190.1
[M-H]- 322.192494 184.8
[M+NH4]+ 341.233593 192.3
[M+K]+ 362.162928 184.2
[M+H-H2O]+ 306.197030 165.4
[M+HCOO]- 368.197971 198.3
[M+CH3COO]- 382.213621 225.3
[M+Na-2H]- 344.174436 180.7
[M]+ 323.19922142 177.9
[M]- 323.20031858 177.9
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.