CID 549237

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

Structural Information

Molecular Formula
C14H9F7N6S
SMILES
CC1=CC(=NC(=N1)SC2=NN3C(=NN=C3C(C(C(F)(F)F)(F)F)(F)F)C=C2)C
InChI
InChI=1S/C14H9F7N6S/c1-6-5-7(2)23-11(22-6)28-9-4-3-8-24-25-10(27(8)26-9)12(15,16)13(17,18)14(19,20)21/h3-5H,1-2H3
InChIKey
FVSATDQRASQLEK-UHFFFAOYSA-N
Compound name
6-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-(1,1,2,2,3,3,3-heptafluoropropyl)-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

0
Patents

426.04977 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.05705 193.6
[M+Na]+ 449.03899 207.9
[M-H]- 425.04249 187.0
[M+NH4]+ 444.08359 199.6
[M+K]+ 465.01293 199.3
[M+H-H2O]+ 409.04703 179.2
[M+HCOO]- 471.04797 194.9
[M+CH3COO]- 485.06362 223.6
[M+Na-2H]- 447.02444 195.2
[M]+ 426.04922 191.0
[M]- 426.05032 191.0
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.