CID 6480054

Chembl363952

Structural Information

Molecular Formula
C21H23N3O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C(=C/C#N)/C)N(C)C)C
InChI
InChI=1S/C21H23N3O2/c1-6-17-14(3)23-21(26)19(24(4)5)18(17)20(25)16-9-7-8-15(12-16)13(2)10-11-22/h7-10,12H,6H2,1-5H3,(H,23,26)/b13-10+
InChIKey
ISNRVUMSKJHKEF-JLHYYAGUSA-N
Compound name
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]but-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.17902 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.18630 188.6
[M+Na]+ 372.16824 197.4
[M-H]- 348.17174 192.7
[M+NH4]+ 367.21284 198.8
[M+K]+ 388.14218 191.8
[M+H-H2O]+ 332.17628 173.3
[M+HCOO]- 394.17722 204.5
[M+CH3COO]- 408.19287 229.5
[M+Na-2H]- 370.15369 185.7
[M]+ 349.17847 184.8
[M]- 349.17957 184.8
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.