CID 6480322

Chembl177666

Structural Information

Molecular Formula
C21H25N3O
SMILES
CCC1=C(NC(=O)C(=C1CC2=CC(=CC=C2)/C=C/C#N)N(C)CC)C
InChI
InChI=1S/C21H25N3O/c1-5-18-15(3)23-21(25)20(24(4)6-2)19(18)14-17-10-7-9-16(13-17)11-8-12-22/h7-11,13H,5-6,14H2,1-4H3,(H,23,25)/b11-8+
InChIKey
UOZDWSRONYZLQO-DHZHZOJOSA-N
Compound name
(E)-3-[3-[[3-ethyl-5-[ethyl(methyl)amino]-2-methyl-6-oxo-1H-pyridin-4-yl]methyl]phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

335.19977 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.20705 185.0
[M+Na]+ 358.18899 194.3
[M-H]- 334.19249 188.9
[M+NH4]+ 353.23359 196.1
[M+K]+ 374.16293 187.6
[M+H-H2O]+ 318.19703 169.6
[M+HCOO]- 380.19797 202.4
[M+CH3COO]- 394.21362 226.7
[M+Na-2H]- 356.17444 184.3
[M]+ 335.19922 181.7
[M]- 335.20032 181.7
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.