CID 478710

Chembl41385

Structural Information

Molecular Formula
C17H13N3O
SMILES
CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C#N
InChI
InChI=1S/C17H13N3O/c1-2-20-11-14(10-18)17(21)15-4-3-13(9-16(15)20)12-5-7-19-8-6-12/h3-9,11H,2H2,1H3
InChIKey
YXERAGCCCVCFQN-UHFFFAOYSA-N
Compound name
1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

275.10587 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.11315 166.1
[M+Na]+ 298.09509 178.4
[M-H]- 274.09859 169.4
[M+NH4]+ 293.13969 178.8
[M+K]+ 314.06903 170.2
[M+H-H2O]+ 258.10313 150.0
[M+HCOO]- 320.10407 182.8
[M+CH3COO]- 334.11972 176.1
[M+Na-2H]- 296.08054 171.4
[M]+ 275.10532 162.1
[M]- 275.10642 162.1
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.