CID 455579

Imidazopyridazine 20

Structural Information

Molecular Formula
C21H25N3OS
SMILES
CC1=C2C=CC(=NN2C(=N1)CCCCCCC(=O)C3=CC=CC=C3)SC
InChI
InChI=1S/C21H25N3OS/c1-16-18-14-15-21(26-2)23-24(18)20(22-16)13-9-4-3-8-12-19(25)17-10-6-5-7-11-17/h5-7,10-11,14-15H,3-4,8-9,12-13H2,1-2H3
InChIKey
PBRBZDQDZCRJQB-UHFFFAOYSA-N
Compound name
7-(5-methyl-2-methylsulfanylimidazo[1,5-b]pyridazin-7-yl)-1-phenylheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.17184 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17912 189.7
[M+Na]+ 390.16106 198.9
[M-H]- 366.16456 193.6
[M+NH4]+ 385.20566 201.9
[M+K]+ 406.13500 191.8
[M+H-H2O]+ 350.16910 180.2
[M+HCOO]- 412.17004 204.3
[M+CH3COO]- 426.18569 199.4
[M+Na-2H]- 388.14651 189.1
[M]+ 367.17129 197.2
[M]- 367.17239 197.2
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

No patent data available for this compound.