CID 13157362

Brn 4536806

Structural Information

Molecular Formula
C16H15N3O3
SMILES
CCOC(=O)C1=CN=C2C(=C3CCCCC3=CN2C1=O)C#N
InChI
InChI=1S/C16H15N3O3/c1-2-22-16(21)13-8-18-14-12(7-17)11-6-4-3-5-10(11)9-19(14)15(13)20/h8-9H,2-6H2,1H3
InChIKey
KDKDODMKYKSVHN-UHFFFAOYSA-N
Compound name
ethyl 11-cyano-4-oxo-7,8,9,10-tetrahydropyrimido[1,2-b]isoquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.11133 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.118606 167.0
[M+Na]+ 320.100548 177.7
[M-H]- 296.104054 168.1
[M+NH4]+ 315.145153 179.8
[M+K]+ 336.074488 170.9
[M+H-H2O]+ 280.108590 151.9
[M+HCOO]- 342.109531 179.8
[M+CH3COO]- 356.125181 214.2
[M+Na-2H]- 318.085996 171.1
[M]+ 297.11078142 162.9
[M]- 297.11187858 162.9
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.