CID 607388

3-(heptafluoropropyl)-6-(morpholin-4-yl)[1,2,4]triazolo[4,3-b]pyridazine

Structural Information

Molecular Formula
C12H10F7N5O
SMILES
C1COCCN1C2=NN3C(=NN=C3C(C(C(F)(F)F)(F)F)(F)F)C=C2
InChI
InChI=1S/C12H10F7N5O/c13-10(14,11(15,16)12(17,18)19)9-21-20-7-1-2-8(22-24(7)9)23-3-5-25-6-4-23/h1-2H,3-6H2
InChIKey
OBSMCEMJAVGBFT-UHFFFAOYSA-N
Compound name
4-[3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

0
Patents

373.07736 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.08464 180.3
[M+Na]+ 396.06658 190.4
[M-H]- 372.07008 173.6
[M+NH4]+ 391.11118 186.7
[M+K]+ 412.04052 185.4
[M+H-H2O]+ 356.07462 165.0
[M+HCOO]- 418.07556 183.0
[M+CH3COO]- 432.09121 212.7
[M+Na-2H]- 394.05203 184.5
[M]+ 373.07681 170.9
[M]- 373.07791 170.9
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.