CID 135434894

Chembl160306

Structural Information

Molecular Formula
C15H16N6O
SMILES
CN1CCN(CC1)C2=NC(=C(C(=O)N2)C#N)C3=CN=CC=C3
InChI
InChI=1S/C15H16N6O/c1-20-5-7-21(8-6-20)15-18-13(11-3-2-4-17-10-11)12(9-16)14(22)19-15/h2-4,10H,5-8H2,1H3,(H,18,19,22)
InChIKey
UUFJKIHAGMPFCS-UHFFFAOYSA-N
Compound name
2-(4-methylpiperazin-1-yl)-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.13855 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14583 167.7
[M+Na]+ 319.12777 176.3
[M-H]- 295.13127 166.4
[M+NH4]+ 314.17237 173.2
[M+K]+ 335.10171 168.8
[M+H-H2O]+ 279.13581 148.7
[M+HCOO]- 341.13675 176.9
[M+CH3COO]- 355.15240 174.2
[M+Na-2H]- 317.11322 170.4
[M]+ 296.13800 157.5
[M]- 296.13910 157.5
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.