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]+ 236.10053 150.8
[M+Na]+ 258.08247 161.3
[M-H]- 234.08597 145.4
[M+NH4]+ 253.12707 166.8
[M+K]+ 274.05641 156.0
[M+H-H2O]+ 218.09051 142.1
[M+HCOO]- 280.09145 161.6
[M+CH3COO]- 294.10710 186.4
[M+Na-2H]- 256.06792 152.5
[M]+ 235.09270 143.5
[M]- 235.09380 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.