CID 135874879

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

Structural Information

Molecular Formula
C11H7N5O3
SMILES
C1=CC(=CC=C1N2C3=C(C=N2)C(=O)NC=N3)[N+](=O)[O-]
InChI
InChI=1S/C11H7N5O3/c17-11-9-5-14-15(10(9)12-6-13-11)7-1-3-8(4-2-7)16(18)19/h1-6H,(H,12,13,17)
InChIKey
YFCXTXUHSLKPHQ-UHFFFAOYSA-N
Compound name
1-(4-nitrophenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

257.0549 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 258.06218 150.0
[M+Na]+ 280.04412 165.8
[M+NH4]+ 275.08872 156.2
[M+K]+ 296.01806 164.5
[M-H]- 256.04762 152.6
[M+Na-2H]- 278.02957 158.0
[M]+ 257.05435 152.7
[M]- 257.05545 152.7
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

patents stripe