CID 3012834

Chembl189760

Structural Information

Molecular Formula
C22H25N3O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)/C(=C(\C)/C#N)/C)N(C)C)C
InChI
InChI=1S/C22H25N3O2/c1-7-18-15(4)24-22(27)20(25(5)6)19(18)21(26)17-10-8-9-16(11-17)14(3)13(2)12-23/h8-11H,7H2,1-6H3,(H,24,27)/b14-13+
InChIKey
CZPAOGQLGKQSNX-BUHFOSPRSA-N
Compound name
(E)-3-[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]-2-methylbut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

363.19467 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.20195 192.7
[M+Na]+ 386.18389 200.8
[M-H]- 362.18739 196.7
[M+NH4]+ 381.22849 202.3
[M+K]+ 402.15783 195.6
[M+H-H2O]+ 346.19193 177.4
[M+HCOO]- 408.19287 207.4
[M+CH3COO]- 422.20852 233.0
[M+Na-2H]- 384.16934 188.3
[M]+ 363.19412 188.7
[M]- 363.19522 188.7
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.