CID 107950

66548-69-4

Structural Information

Molecular Formula
C13H9F3N4
SMILES
CC1=NN=C2N1N=C(C=C2)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-10(7-9)13(14,15)16/h2-7H,1H3
InChIKey
GUOQUXNJZHGPQF-UHFFFAOYSA-N
Compound name
3-methyl-6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

162
References

23
Patents

278.07794 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.08522 160.5
[M+Na]+ 301.06716 173.4
[M-H]- 277.07066 160.3
[M+NH4]+ 296.11176 174.3
[M+K]+ 317.04110 166.9
[M+H-H2O]+ 261.07520 148.5
[M+HCOO]- 323.07614 176.8
[M+CH3COO]- 337.09179 171.8
[M+Na-2H]- 299.05261 166.7
[M]+ 278.07739 159.6
[M]- 278.07849 159.6
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