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]+ 324.20705 180.8
[M+Na]+ 346.18899 190.1
[M-H]- 322.19249 184.8
[M+NH4]+ 341.23359 192.3
[M+K]+ 362.16293 184.2
[M+H-H2O]+ 306.19703 165.4
[M+HCOO]- 368.19797 198.3
[M+CH3COO]- 382.21362 225.3
[M+Na-2H]- 344.17444 180.7
[M]+ 323.19922 177.9
[M]- 323.20032 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.