CID 3052910

Brn 1123399

Structural Information

Molecular Formula
C13H12N4O
SMILES
C1=CC=C(C=C1)CCN2C=NC3=C(C2=O)C=NN3
InChI
InChI=1S/C13H12N4O/c18-13-11-8-15-16-12(11)14-9-17(13)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,15,16)
InChIKey
GIZUAZUUKUGDLI-UHFFFAOYSA-N
Compound name
5-(2-phenylethyl)-1H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

240.1011 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10838 152.7
[M+Na]+ 263.09032 163.9
[M-H]- 239.09382 154.5
[M+NH4]+ 258.13492 167.0
[M+K]+ 279.06426 157.5
[M+H-H2O]+ 223.09836 143.0
[M+HCOO]- 285.09930 172.8
[M+CH3COO]- 299.11495 164.6
[M+Na-2H]- 261.07577 160.4
[M]+ 240.10055 154.0
[M]- 240.10165 154.0
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