CID 3012806

Chembl434518

Structural Information

Molecular Formula
C19H21N3O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)CC#N)N(C)C)C
InChI
InChI=1S/C19H21N3O2/c1-5-15-12(2)21-19(24)17(22(3)4)16(15)18(23)14-8-6-7-13(11-14)9-10-20/h6-8,11H,5,9H2,1-4H3,(H,21,24)
InChIKey
FGYAUCAXQBHSEJ-UHFFFAOYSA-N
Compound name
2-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.1634 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.170676 180.0
[M+Na]+ 346.152618 189.5
[M-H]- 322.156124 184.3
[M+NH4]+ 341.197223 191.3
[M+K]+ 362.126558 184.4
[M+H-H2O]+ 306.160660 164.8
[M+HCOO]- 368.161601 197.2
[M+CH3COO]- 382.177251 224.7
[M+Na-2H]- 344.138066 179.2
[M]+ 323.16285142 176.8
[M]- 323.16394858 176.8
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.