CID 16227291

923776-21-0

Structural Information

Molecular Formula
C12H12F3N5O2
SMILES
C1CN(CCC1C(=O)O)C2=NN3C(=NN=C3C(F)(F)F)C=C2
InChI
InChI=1S/C12H12F3N5O2/c13-12(14,15)11-17-16-8-1-2-9(18-20(8)11)19-5-3-7(4-6-19)10(21)22/h1-2,7H,3-6H2,(H,21,22)
InChIKey
WHVOILKXHRDNMW-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

315.0943 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10158 169.6
[M+Na]+ 338.08352 179.0
[M-H]- 314.08702 166.0
[M+NH4]+ 333.12812 179.2
[M+K]+ 354.05746 173.6
[M+H-H2O]+ 298.09156 157.4
[M+HCOO]- 360.09250 178.7
[M+CH3COO]- 374.10815 201.4
[M+Na-2H]- 336.06897 172.0
[M]+ 315.09375 164.4
[M]- 315.09485 164.4
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

patents stripe