CID 10202642

452342-67-5

Structural Information

Molecular Formula
C25H23N5O2
SMILES
C1COCCC1NC(=O)C2=CC=C(C=C2)C3=NC=CC(=C3)C4=C(NN=C4)C5=CC=CC=N5
InChI
InChI=1S/C25H23N5O2/c31-25(29-20-9-13-32-14-10-20)18-6-4-17(5-7-18)23-15-19(8-12-27-23)21-16-28-30-24(21)22-3-1-2-11-26-22/h1-8,11-12,15-16,20H,9-10,13-14H2,(H,28,30)(H,29,31)
InChIKey
SAGZIBJAQGBRQA-UHFFFAOYSA-N
Compound name
N-(oxan-4-yl)-4-[4-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridin-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

46
References

554
Patents

425.18518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.19246 200.3
[M+Na]+ 448.17440 203.8
[M-H]- 424.17790 209.1
[M+NH4]+ 443.21900 202.1
[M+K]+ 464.14834 196.7
[M+H-H2O]+ 408.18244 186.2
[M+HCOO]- 470.18338 213.5
[M+CH3COO]- 484.19903 206.4
[M+Na-2H]- 446.15985 201.0
[M]+ 425.18463 194.2
[M]- 425.18573 194.2
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