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]+ 298.11861 167.0
[M+Na]+ 320.10055 177.7
[M-H]- 296.10405 168.1
[M+NH4]+ 315.14515 179.8
[M+K]+ 336.07449 170.9
[M+H-H2O]+ 280.10859 151.9
[M+HCOO]- 342.10953 179.8
[M+CH3COO]- 356.12518 214.2
[M+Na-2H]- 318.08600 171.1
[M]+ 297.11078 162.9
[M]- 297.11188 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.