CID 714182

75263-95-5

Structural Information

Molecular Formula
C18H14N4O
SMILES
C1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=NN3C4=CC=CC=C4
InChI
InChI=1S/C18H14N4O/c23-18-16-11-20-22(15-9-5-2-6-10-15)17(16)19-13-21(18)12-14-7-3-1-4-8-14/h1-11,13H,12H2
InChIKey
VFOCEOYWSCCVOD-UHFFFAOYSA-N
Compound name
5-benzyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

302.11676 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.12404 170.5
[M+Na]+ 325.10598 181.9
[M-H]- 301.10948 176.7
[M+NH4]+ 320.15058 182.4
[M+K]+ 341.07992 174.4
[M+H-H2O]+ 285.11402 158.8
[M+HCOO]- 347.11496 191.3
[M+CH3COO]- 361.13061 181.9
[M+Na-2H]- 323.09143 177.2
[M]+ 302.11621 172.8
[M]- 302.11731 172.8
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