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]+ 352.201946 188.3
[M+Na]+ 374.183888 196.7
[M-H]- 350.187394 192.3
[M+NH4]+ 369.228493 198.4
[M+K]+ 390.157828 191.8
[M+H-H2O]+ 334.191930 172.9
[M+HCOO]- 396.192871 204.0
[M+CH3COO]- 410.208521 230.8
[M+Na-2H]- 372.169336 185.5
[M]+ 351.19412142 185.2
[M]- 351.19521858 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.