CID 135434900

Chembl160343

Structural Information

Molecular Formula
C17H20N6O2
SMILES
C1COCCN1CCCNC2=NC(=C(C(=O)N2)C#N)C3=CN=CC=C3
InChI
InChI=1S/C17H20N6O2/c18-11-14-15(13-3-1-4-19-12-13)21-17(22-16(14)24)20-5-2-6-23-7-9-25-10-8-23/h1,3-4,12H,2,5-10H2,(H2,20,21,22,24)
InChIKey
ZRWGSQVZSLVUJW-UHFFFAOYSA-N
Compound name
2-(3-morpholin-4-ylpropylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.16476 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.17204 176.7
[M+Na]+ 363.15398 183.1
[M-H]- 339.15748 176.6
[M+NH4]+ 358.19858 180.1
[M+K]+ 379.12792 177.0
[M+H-H2O]+ 323.16202 157.3
[M+HCOO]- 385.16296 187.0
[M+CH3COO]- 399.17861 182.3
[M+Na-2H]- 361.13943 180.2
[M]+ 340.16421 167.5
[M]- 340.16531 167.5
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.