CID 83866407

1620564-62-6

Structural Information

Molecular Formula
C8H8F3N3O2
SMILES
C1CN2C(=NN=C2C(F)(F)F)CC1C(=O)O
InChI
InChI=1S/C8H8F3N3O2/c9-8(10,11)7-13-12-5-3-4(6(15)16)1-2-14(5)7/h4H,1-3H2,(H,15,16)
InChIKey
PQBAXIFVHBCZLI-UHFFFAOYSA-N
Compound name
3-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

235.05685 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.06413 147.0
[M+Na]+ 258.04607 156.0
[M-H]- 234.04957 142.5
[M+NH4]+ 253.09067 162.9
[M+K]+ 274.02001 153.0
[M+H-H2O]+ 218.05411 137.6
[M+HCOO]- 280.05505 159.0
[M+CH3COO]- 294.07070 186.4
[M+Na-2H]- 256.03152 150.2
[M]+ 235.05630 141.3
[M]- 235.05740 141.3
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