CID 50987779

1,6-dimethyl-4-(trifluoromethyl)-1h,2h,3h,4h,5h,6h,7h-pyrazolo[3,4-b]pyridin-3-one

Structural Information

Molecular Formula
C9H12F3N3O
SMILES
CC1CC(C2=C(N1)N(NC2=O)C)C(F)(F)F
InChI
InChI=1S/C9H12F3N3O/c1-4-3-5(9(10,11)12)6-7(13-4)15(2)14-8(6)16/h4-5,13H,3H2,1-2H3,(H,14,16)
InChIKey
SCVOZUXQZCTDAL-UHFFFAOYSA-N
Compound name
1,6-dimethyl-4-(trifluoromethyl)-4,5,6,7-tetrahydro-2H-pyrazolo[3,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.09325 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.100526 150.8
[M+Na]+ 258.082468 161.3
[M-H]- 234.085974 145.4
[M+NH4]+ 253.127073 166.8
[M+K]+ 274.056408 156.0
[M+H-H2O]+ 218.090510 142.1
[M+HCOO]- 280.091451 161.6
[M+CH3COO]- 294.107101 186.4
[M+Na-2H]- 256.067916 152.5
[M]+ 235.09270142 143.5
[M]- 235.09379858 143.5
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.