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]+ 338.18630 184.4
[M+Na]+ 360.16824 193.2
[M-H]- 336.17174 188.6
[M+NH4]+ 355.21284 195.0
[M+K]+ 376.14218 188.5
[M+H-H2O]+ 320.17628 169.2
[M+HCOO]- 382.17722 200.4
[M+CH3COO]- 396.19287 228.2
[M+Na-2H]- 358.15369 182.1
[M]+ 337.17847 181.0
[M]- 337.17957 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.