CID 135408735

21314-17-0

Structural Information

Molecular Formula
C11H8N4O
SMILES
C1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC=N3
InChI
InChI=1S/C11H8N4O/c16-11-9-6-14-15(10(9)12-7-13-11)8-4-2-1-3-5-8/h1-7H,(H,12,13,16)
InChIKey
GDZQGHGCKKWNAC-UHFFFAOYSA-N
Compound name
1-phenyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

89
Patents

212.06981 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.07709 143.6
[M+Na]+ 235.05903 159.8
[M+NH4]+ 230.10363 151.2
[M+K]+ 251.03297 154.6
[M-H]- 211.06253 145.6
[M+Na-2H]- 233.04448 153.0
[M]+ 212.06926 146.5
[M]- 212.07036 146.5
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