CID 6480024

Chembl182921

Structural Information

Molecular Formula
C20H21N3O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C=C\C#N)N(C)C)C
InChI
InChI=1S/C20H21N3O2/c1-5-16-13(2)22-20(25)18(23(3)4)17(16)19(24)15-10-6-8-14(12-15)9-7-11-21/h6-10,12H,5H2,1-4H3,(H,22,25)/b9-7-
InChIKey
FQIZDFQGOQZYDK-CLFYSBASSA-N
Compound name
(Z)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

335.1634 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.17068 184.2
[M+Na]+ 358.15262 193.7
[M-H]- 334.15612 188.4
[M+NH4]+ 353.19722 195.0
[M+K]+ 374.12656 187.8
[M+H-H2O]+ 318.16066 168.9
[M+HCOO]- 380.16160 201.3
[M+CH3COO]- 394.17725 226.1
[M+Na-2H]- 356.13807 182.9
[M]+ 335.16285 180.7
[M]- 335.16395 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.