CID 9832687

Gw-406381

Structural Information

Molecular Formula
C21H19N3O3S
SMILES
CCOC1=CC=C(C=C1)C2=NN3C(=C2C4=CC=C(C=C4)S(=O)(=O)C)C=CC=N3
InChI
InChI=1S/C21H19N3O3S/c1-3-27-17-10-6-16(7-11-17)21-20(19-5-4-14-22-24(19)23-21)15-8-12-18(13-9-15)28(2,25)26/h4-14H,3H2,1-2H3
InChIKey
NXMZBNYLCVTRGB-UHFFFAOYSA-N
Compound name
2-(4-ethoxyphenyl)-3-(4-methylsulfonylphenyl)pyrazolo[1,5-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

579
Patents

393.11472 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12200 195.2
[M+Na]+ 416.10394 206.8
[M-H]- 392.10744 203.4
[M+NH4]+ 411.14854 205.8
[M+K]+ 432.07788 200.0
[M+H-H2O]+ 376.11198 185.5
[M+HCOO]- 438.11292 210.9
[M+CH3COO]- 452.12857 205.7
[M+Na-2H]- 414.08939 198.3
[M]+ 393.11417 202.4
[M]- 393.11527 202.4
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