CID 3012828

Chembl187074

Structural Information

Molecular Formula
C21H20N4O2
SMILES
CCC1=C(NC(=O)C(=C1C(=O)C2=CC=CC(=C2)C=C(C#N)C#N)N(C)C)C
InChI
InChI=1S/C21H20N4O2/c1-5-17-13(2)24-21(27)19(25(3)4)18(17)20(26)16-8-6-7-14(10-16)9-15(11-22)12-23/h6-10H,5H2,1-4H3,(H,24,27)
InChIKey
MYXSGAPVWQQOGU-UHFFFAOYSA-N
Compound name
2-[[3-[5-(dimethylamino)-3-ethyl-2-methyl-6-oxo-1H-pyridine-4-carbonyl]phenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.15863 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.16591 194.2
[M+Na]+ 383.14785 202.7
[M-H]- 359.15135 197.2
[M+NH4]+ 378.19245 200.9
[M+K]+ 399.12179 197.4
[M+H-H2O]+ 343.15589 176.7
[M+HCOO]- 405.15683 203.5
[M+CH3COO]- 419.17248 240.7
[M+Na-2H]- 381.13330 190.0
[M]+ 360.15808 186.3
[M]- 360.15918 186.3
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.