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[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

116
Patents

212.06981 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.077086 143.7
[M+Na]+ 235.059028 155.8
[M-H]- 211.062534 145.9
[M+NH4]+ 230.103633 159.2
[M+K]+ 251.032968 149.9
[M+H-H2O]+ 195.067070 134.5
[M+HCOO]- 257.068011 164.6
[M+CH3COO]- 271.083661 156.5
[M+Na-2H]- 233.044476 152.5
[M]+ 212.06926142 144.4
[M]- 212.07035858 144.4
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