CID 3012807

Chembl182580

Structural Information

Molecular Formula
C20H23N3O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)C(C)C#N)N(C)C)C
InChI
InChI=1S/C20H23N3O2/c1-6-16-13(3)22-20(25)18(23(4)5)17(16)19(24)15-9-7-8-14(10-15)12(2)11-21/h7-10,12H,6H2,1-5H3,(H,22,25)
InChIKey
VUGNSBAWTJXEEK-UHFFFAOYSA-N
Compound name
2-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

337.17902 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.186296 184.4
[M+Na]+ 360.168238 193.2
[M-H]- 336.171744 188.6
[M+NH4]+ 355.212843 195.0
[M+K]+ 376.142178 188.5
[M+H-H2O]+ 320.176280 169.2
[M+HCOO]- 382.177221 200.4
[M+CH3COO]- 396.192871 228.2
[M+Na-2H]- 358.153686 182.1
[M]+ 337.17847142 181.0
[M]- 337.17956858 181.0
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.