CID 76287260

Pf-06372865

Structural Information

Molecular Formula
C22H21FN4O3S
SMILES
CCN1C=NC2=C1N=NC=C2C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)S(=O)(=O)CC)OC
InChI
InChI=1S/C22H21FN4O3S/c1-4-27-13-24-21-18(12-25-26-22(21)27)14-6-9-19(23)17(10-14)16-8-7-15(11-20(16)30-3)31(28,29)5-2/h6-13H,4-5H2,1-3H3
InChIKey
PTTQXDBPTFOCMT-UHFFFAOYSA-N
Compound name
7-ethyl-4-[3-(4-ethylsulfonyl-2-methoxyphenyl)-4-fluorophenyl]imidazo[4,5-c]pyridazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

30
Patents

440.13184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.13912 207.5
[M+Na]+ 463.12106 220.2
[M-H]- 439.12456 213.6
[M+NH4]+ 458.16566 215.3
[M+K]+ 479.09500 212.4
[M+H-H2O]+ 423.12910 196.5
[M+HCOO]- 485.13004 220.3
[M+CH3COO]- 499.14569 216.8
[M+Na-2H]- 461.10651 208.1
[M]+ 440.13129 215.3
[M]- 440.13239 215.3
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