CID 62891428

1-(5-aminopyridin-2-yl)-3-(difluoromethyl)-4,5-dihydro-1h-pyrazol-5-one

Structural Information

Molecular Formula
C9H8F2N4O
SMILES
C1C(=NN(C1=O)C2=NC=C(C=C2)N)C(F)F
InChI
InChI=1S/C9H8F2N4O/c10-9(11)6-3-8(16)15(14-6)7-2-1-5(12)4-13-7/h1-2,4,9H,3,12H2
InChIKey
DBGQTMXKFQAOEA-UHFFFAOYSA-N
Compound name
2-(5-amino-2-pyridinyl)-5-(difluoromethyl)-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.06662 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.073896 144.9
[M+Na]+ 249.055838 154.6
[M-H]- 225.059344 145.4
[M+NH4]+ 244.100443 160.3
[M+K]+ 265.029778 150.8
[M+H-H2O]+ 209.063880 134.5
[M+HCOO]- 271.064821 164.1
[M+CH3COO]- 285.080471 190.6
[M+Na-2H]- 247.041286 147.0
[M]+ 226.06607142 140.6
[M]- 226.06716858 140.6
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.