CID 136585077

Rac-(5r,7r)-7-(difluoromethyl)-5-methyl-4h,5h,6h,7h-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

Molecular Formula
C9H11F2N3O2
SMILES
C[C@@H]1C[C@@H](N2C(=C(C=N2)C(=O)O)N1)C(F)F
InChI
InChI=1S/C9H11F2N3O2/c1-4-2-6(7(10)11)14-8(13-4)5(3-12-14)9(15)16/h3-4,6-7,13H,2H2,1H3,(H,15,16)/t4-,6-/m1/s1
InChIKey
DXUWZTPSALSWBM-INEUFUBQSA-N
Compound name
(5R,7R)-7-(difluoromethyl)-5-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.08194 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.08922 148.6
[M+Na]+ 254.07116 156.9
[M-H]- 230.07466 144.0
[M+NH4]+ 249.11576 164.1
[M+K]+ 270.04510 153.2
[M+H-H2O]+ 214.07920 140.0
[M+HCOO]- 276.08014 160.4
[M+CH3COO]- 290.09579 186.6
[M+Na-2H]- 252.05661 148.7
[M]+ 231.08139 142.9
[M]- 231.08249 142.9
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.