CID 59603622

Molidustat

Structural Information

Molecular Formula
C13H14N8O2
SMILES
C1COCCN1C2=NC=NC(=C2)N3C(=O)C(=CN3)N4C=CN=N4
InChI
InChI=1S/C13H14N8O2/c22-13-10(20-2-1-16-18-20)8-17-21(13)12-7-11(14-9-15-12)19-3-5-23-6-4-19/h1-2,7-9,17H,3-6H2
InChIKey
IJMBOKOTALXLKS-UHFFFAOYSA-N
Compound name
2-(6-morpholin-4-ylpyrimidin-4-yl)-4-(triazol-1-yl)-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

47
References

609
Patents

314.12396 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.13124 167.4
[M+Na]+ 337.11318 181.7
[M+NH4]+ 332.15778 171.2
[M+K]+ 353.08712 181.3
[M-H]- 313.11668 170.1
[M+Na-2H]- 335.09863 175.5
[M]+ 314.12341 169.9
[M]- 314.12451 169.9
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

patents stripe