CID 3011870

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

Structural Information

Molecular Formula
C25H17BrN6O
SMILES
C1C(=NN2C(=O)C3=C(N=C2N1C4=CC=CC=C4)N(N=C3)C5=CC=CC=C5)C6=CC=C(C=C6)Br
InChI
InChI=1S/C25H17BrN6O/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
YQBCTDDMCFWOTI-UHFFFAOYSA-N
Compound name
12-(4-bromophenyl)-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

496.06473 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.07201 212.1
[M+Na]+ 519.05395 225.1
[M-H]- 495.05745 221.8
[M+NH4]+ 514.09855 218.1
[M+K]+ 535.02789 210.0
[M+H-H2O]+ 479.06199 205.9
[M+HCOO]- 541.06293 224.6
[M+CH3COO]- 555.07858 221.2
[M+Na-2H]- 517.03940 216.9
[M]+ 496.06418 230.7
[M]- 496.06528 230.7
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.