CID 46848915

Balipodect

Structural Information

Molecular Formula
C23H17FN6O2
SMILES
COC1=CN(N=C(C1=O)C2=CC=NN2C3=CC=CC=C3)C4=C(C=C(C=C4)N5C=CC=N5)F
InChI
InChI=1S/C23H17FN6O2/c1-32-21-15-29(19-9-8-17(14-18(19)24)28-13-5-11-25-28)27-22(23(21)31)20-10-12-26-30(20)16-6-3-2-4-7-16/h2-15H,1H3
InChIKey
KVHRYLNQDWXAGI-UHFFFAOYSA-N
Compound name
1-(2-fluoro-4-pyrazol-1-ylphenyl)-5-methoxy-3-(2-phenylpyrazol-3-yl)pyridazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

25
References

109
Patents

428.1397 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.146976 199.6
[M+Na]+ 451.128918 211.6
[M-H]- 427.132424 208.8
[M+NH4]+ 446.173523 204.0
[M+K]+ 467.102858 202.6
[M+H-H2O]+ 411.136960 185.0
[M+HCOO]- 473.137901 218.1
[M+CH3COO]- 487.153551 208.8
[M+Na-2H]- 449.114366 198.9
[M]+ 428.13915142 202.8
[M]- 428.14024858 202.8
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