CID 613657

6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine

Structural Information

Molecular Formula
C6H2ClF3N4
SMILES
C1=CC(=NN2C1=NN=C2C(F)(F)F)Cl
InChI
InChI=1S/C6H2ClF3N4/c7-3-1-2-4-11-12-5(6(8,9)10)14(4)13-3/h1-2H
InChIKey
IJESFQCCOFNOQG-UHFFFAOYSA-N
Compound name
6-chloro-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

140
Patents

221.992 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.99928 137.5
[M+Na]+ 244.98122 151.8
[M-H]- 220.98472 133.9
[M+NH4]+ 240.02582 154.6
[M+K]+ 260.95516 146.5
[M+H-H2O]+ 204.98926 127.3
[M+HCOO]- 266.99020 150.1
[M+CH3COO]- 281.00585 150.2
[M+Na-2H]- 242.96667 145.5
[M]+ 221.99145 138.0
[M]- 221.99255 138.0
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

patents stripe