CID 3755262

Chebi:167788

Structural Information

Molecular Formula
C16H15N3O3
SMILES
CCOC(=O)C(=CNC1=C2C(=CC(=C1)OC)C=CC=N2)C#N
InChI
InChI=1S/C16H15N3O3/c1-3-22-16(20)12(9-17)10-19-14-8-13(21-2)7-11-5-4-6-18-15(11)14/h4-8,10,19H,3H2,1-2H3
InChIKey
SPIFGNJOLVTQLH-UHFFFAOYSA-N
Compound name
ethyl 2-cyano-3-[(6-methoxyquinolin-8-yl)amino]prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

297.11133 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.118606 170.7
[M+Na]+ 320.100548 179.2
[M-H]- 296.104054 172.4
[M+NH4]+ 315.145153 183.4
[M+K]+ 336.074488 174.6
[M+H-H2O]+ 280.108590 156.0
[M+HCOO]- 342.109531 187.8
[M+CH3COO]- 356.125181 215.5
[M+Na-2H]- 318.085996 174.2
[M]+ 297.11078142 168.0
[M]- 297.11187858 168.0
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.