CID 135891558

1-[3-(trifluoromethyl)phenyl]-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C12H7F3N4O
SMILES
C1=CC(=CC(=C1)N2C3=C(C=N2)C(=O)NC=N3)C(F)(F)F
InChI
InChI=1S/C12H7F3N4O/c13-12(14,15)7-2-1-3-8(4-7)19-10-9(5-18-19)11(20)17-6-16-10/h1-6H,(H,16,17,20)
InChIKey
ACCXPRCBLWJUGW-UHFFFAOYSA-N
Compound name
1-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.0572 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06448 158.7
[M+Na]+ 303.04642 171.7
[M-H]- 279.04992 157.4
[M+NH4]+ 298.09102 171.6
[M+K]+ 319.02036 164.6
[M+H-H2O]+ 263.05446 147.2
[M+HCOO]- 325.05540 174.2
[M+CH3COO]- 339.07105 169.7
[M+Na-2H]- 301.03187 165.1
[M]+ 280.05665 156.4
[M]- 280.05775 156.4
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.