CID 5288320

Topiroxostat

Structural Information

Molecular Formula
C13H8N6
SMILES
C1=CN=CC=C1C2=NC(=NN2)C3=CC(=NC=C3)C#N
InChI
InChI=1S/C13H8N6/c14-8-11-7-10(3-6-16-11)13-17-12(18-19-13)9-1-4-15-5-2-9/h1-7H,(H,17,18,19)
InChIKey
UBVZQGOVTLIHLH-UHFFFAOYSA-N
Compound name
4-(5-pyridin-4-yl-1H-1,2,4-triazol-3-yl)pyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

93
References

1048
Patents

248.08104 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.08832 153.4
[M+Na]+ 271.07026 163.7
[M-H]- 247.07376 152.6
[M+NH4]+ 266.11486 162.0
[M+K]+ 287.04420 156.3
[M+H-H2O]+ 231.07830 134.5
[M+HCOO]- 293.07924 167.4
[M+CH3COO]- 307.09489 161.8
[M+Na-2H]- 269.05571 158.3
[M]+ 248.08049 145.7
[M]- 248.08159 145.7
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

patents stripe