CID 3011868

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

Structural Information

Molecular Formula
C25H17FN6O
SMILES
C1C(=NN2C(=O)C3=C(N=C2N1C4=CC=CC=C4)N(N=C3)C5=CC=CC=C5)C6=CC=C(C=C6)F
InChI
InChI=1S/C25H17FN6O/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
LNEPULMJGGVIHZ-UHFFFAOYSA-N
Compound name
12-(4-fluorophenyl)-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

436.14478 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.15206 209.3
[M+Na]+ 459.13400 221.0
[M-H]- 435.13750 215.4
[M+NH4]+ 454.17860 213.0
[M+K]+ 475.10794 209.5
[M+H-H2O]+ 419.14204 193.0
[M+HCOO]- 481.14298 222.2
[M+CH3COO]- 495.15863 216.4
[M+Na-2H]- 457.11945 212.4
[M]+ 436.14423 209.0
[M]- 436.14533 209.1
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.