CID 3056290

Brn 1167345

Structural Information

Molecular Formula
C13H6F6N4
SMILES
C1=CC(=CC=C1C2=CC(=NN3C2=NN=C3)C(C(F)(F)F)(F)F)F
InChI
InChI=1S/C13H6F6N4/c14-8-3-1-7(2-4-8)9-5-10(12(15,16)13(17,18)19)22-23-6-20-21-11(9)23/h1-6H
InChIKey
XWFPAKPQJWRKCI-UHFFFAOYSA-N
Compound name
8-(4-fluorophenyl)-6-(1,1,2,2,2-pentafluoroethyl)-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.04965 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05693 169.9
[M+Na]+ 355.03887 183.3
[M-H]- 331.04237 166.2
[M+NH4]+ 350.08347 181.3
[M+K]+ 371.01281 175.9
[M+H-H2O]+ 315.04691 155.7
[M+HCOO]- 377.04785 181.3
[M+CH3COO]- 391.06350 207.4
[M+Na-2H]- 353.02432 175.2
[M]+ 332.04910 165.0
[M]- 332.05020 165.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.