CID 3011869

7-(4-chlorophenyl)-1,9-diphenyl-8h-pyrazolo[[?]:[?]]pyrimido[[?]][1,2,4]triazin-4-one

Structural Information

Molecular Formula
C25H17ClN6O
SMILES
C1C(=NN2C(=O)C3=C(N=C2N1C4=CC=CC=C4)N(N=C3)C5=CC=CC=C5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C25H17ClN6O/c26-18-13-11-17(12-14-18)22-16-30(19-7-3-1-4-8-19)25-28-23-21(24(33)32(25)29-22)15-27-31(23)20-9-5-2-6-10-20/h1-15H,16H2
InChIKey
SGAQXYQEWVFZKV-UHFFFAOYSA-N
Compound name
12-(4-chlorophenyl)-6,10-diphenyl-1,5,6,8,10,13-hexazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.11523 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.12251 210.9
[M+Na]+ 475.10445 223.0
[M-H]- 451.10795 217.7
[M+NH4]+ 470.14905 214.9
[M+K]+ 491.07839 211.5
[M+H-H2O]+ 435.11249 195.0
[M+HCOO]- 497.11343 220.2
[M+CH3COO]- 511.12908 218.1
[M+Na-2H]- 473.08990 214.1
[M]+ 452.11468 213.6
[M]- 452.11578 213.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.