CID 135473046

289651-72-5

Structural Information

Molecular Formula
C11H7FN4O
SMILES
C1=CC(=CC=C1N2C3=C(C=N2)C(=O)NC=N3)F
InChI
InChI=1S/C11H7FN4O/c12-7-1-3-8(4-2-7)16-10-9(5-15-16)11(17)14-6-13-10/h1-6H,(H,13,14,17)
InChIKey
BQCBGAAIDUOCJL-UHFFFAOYSA-N
Compound name
1-(4-fluorophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

230.0604 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.06768 146.8
[M+Na]+ 253.04962 159.8
[M-H]- 229.05312 147.9
[M+NH4]+ 248.09422 161.7
[M+K]+ 269.02356 153.4
[M+H-H2O]+ 213.05766 136.7
[M+HCOO]- 275.05860 166.5
[M+CH3COO]- 289.07425 159.3
[M+Na-2H]- 251.03507 154.2
[M]+ 230.05985 146.9
[M]- 230.06095 146.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe