CID 3012787

Chembl363762

Structural Information

Molecular Formula
C18H19N3O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=C(C=C2)C#N)N(C)C)C
InChI
InChI=1S/C18H19N3O2/c1-5-14-11(2)20-18(23)16(21(3)4)15(14)17(22)13-8-6-12(10-19)7-9-13/h6-9H,5H2,1-4H3,(H,20,23)
InChIKey
INDRHCWBBOAOMP-UHFFFAOYSA-N
Compound name
4-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.14774 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.15502 176.1
[M+Na]+ 332.13696 186.0
[M-H]- 308.14046 180.5
[M+NH4]+ 327.18156 187.9
[M+K]+ 348.11090 181.1
[M+H-H2O]+ 292.14500 161.1
[M+HCOO]- 354.14594 193.6
[M+CH3COO]- 368.16159 222.0
[M+Na-2H]- 330.12241 175.8
[M]+ 309.14719 172.6
[M]- 309.14829 172.6
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.