CID 3012836

Chembl186390

Structural Information

Molecular Formula
C21H25N3O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)CC(C)C#N)N(C)C)C
InChI
InChI=1S/C21H25N3O2/c1-6-17-14(3)23-21(26)19(24(4)5)18(17)20(25)16-9-7-8-15(11-16)10-13(2)12-22/h7-9,11,13H,6,10H2,1-5H3,(H,23,26)
InChIKey
WDZURWVRFCGUCX-UHFFFAOYSA-N
Compound name
3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.19467 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.20195 188.3
[M+Na]+ 374.18389 196.7
[M-H]- 350.18739 192.3
[M+NH4]+ 369.22849 198.4
[M+K]+ 390.15783 191.8
[M+H-H2O]+ 334.19193 172.9
[M+HCOO]- 396.19287 204.0
[M+CH3COO]- 410.20852 230.8
[M+Na-2H]- 372.16934 185.5
[M]+ 351.19412 185.2
[M]- 351.19522 185.2
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.