CID 12449552

3-chloro-6-[3-(trifluoromethyl)phenyl]pyridazine

Structural Information

Molecular Formula
C11H6ClF3N2
SMILES
C1=CC(=CC(=C1)C(F)(F)F)C2=NN=C(C=C2)Cl
InChI
InChI=1S/C11H6ClF3N2/c12-10-5-4-9(16-17-10)7-2-1-3-8(6-7)11(13,14)15/h1-6H
InChIKey
TVWOBKTURBXCNX-UHFFFAOYSA-N
Compound name
3-chloro-6-[3-(trifluoromethyl)phenyl]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

258.01715 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.02443 149.3
[M+Na]+ 281.00637 160.6
[M-H]- 257.00987 149.7
[M+NH4]+ 276.05097 164.4
[M+K]+ 296.98031 154.2
[M+H-H2O]+ 241.01441 138.9
[M+HCOO]- 303.01535 162.5
[M+CH3COO]- 317.03100 192.3
[M+Na-2H]- 278.99182 156.0
[M]+ 258.01660 147.3
[M]- 258.01770 147.3
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