CID 135434901

Chembl350899

Structural Information

Molecular Formula
C16H18N6O2
SMILES
C1COCCN1CCNC2=NC(=C(C(=O)N2)C#N)C3=CN=CC=C3
InChI
InChI=1S/C16H18N6O2/c17-10-13-14(12-2-1-3-18-11-12)20-16(21-15(13)23)19-4-5-22-6-8-24-9-7-22/h1-3,11H,4-9H2,(H2,19,20,21,23)
InChIKey
DDZBEPHOEYBCCM-UHFFFAOYSA-N
Compound name
2-(2-morpholin-4-ylethylamino)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

326.1491 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.15638 173.2
[M+Na]+ 349.13832 180.0
[M-H]- 325.14182 173.2
[M+NH4]+ 344.18292 177.1
[M+K]+ 365.11226 174.0
[M+H-H2O]+ 309.14636 154.0
[M+HCOO]- 371.14730 183.7
[M+CH3COO]- 385.16295 179.2
[M+Na-2H]- 347.12377 177.1
[M]+ 326.14855 163.7
[M]- 326.14965 163.7
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.