CID 139016630

Rac-(5r,6r)-1-methyl-5-(trifluoromethyl)-1h,4h,5h,6h,7h-pyrazolo[4,3-b]pyridine-6-carboxylic acid hydrochloride

Structural Information

Molecular Formula
C9H10F3N3O2
SMILES
CN1C2=C(C=N1)N[C@@H]([C@H](C2)C(=O)O)C(F)(F)F
InChI
InChI=1S/C9H10F3N3O2/c1-15-6-2-4(8(16)17)7(9(10,11)12)14-5(6)3-13-15/h3-4,7,14H,2H2,1H3,(H,16,17)/t4-,7-/m0/s1
InChIKey
SNJRXZVRNBGZCC-FFWSUHOLSA-N
Compound name
(5S,6S)-1-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.07251 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.07979 152.4
[M+Na]+ 272.06173 161.5
[M-H]- 248.06523 146.7
[M+NH4]+ 267.10633 167.3
[M+K]+ 288.03567 157.3
[M+H-H2O]+ 232.06977 143.5
[M+HCOO]- 294.07071 162.5
[M+CH3COO]- 308.08636 188.1
[M+Na-2H]- 270.04718 153.9
[M]+ 249.07196 145.6
[M]- 249.07306 145.6
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

No patent data available for this compound.