CID 71756335

2155855-15-3

Structural Information

Molecular Formula
C8H9F2N3O2
SMILES
C1CC2=NN=C(N2CC1C(=O)O)C(F)F
InChI
InChI=1S/C8H9F2N3O2/c9-6(10)7-12-11-5-2-1-4(8(14)15)3-13(5)7/h4,6H,1-3H2,(H,14,15)
InChIKey
NKZZIJAHOJMTFA-UHFFFAOYSA-N
Compound name
3-(difluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

217.06628 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.07356 143.2
[M+Na]+ 240.05550 151.5
[M-H]- 216.05900 139.8
[M+NH4]+ 235.10010 159.7
[M+K]+ 256.02944 148.9
[M+H-H2O]+ 200.06354 134.1
[M+HCOO]- 262.06448 156.9
[M+CH3COO]- 276.08013 184.8
[M+Na-2H]- 238.04095 145.0
[M]+ 217.06573 138.6
[M]- 217.06683 138.6
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