CID 135401907

Allopurinol

Structural Information

Molecular Formula
C5H4N4O
SMILES
C1=NNC2=C1C(=O)NC=N2
InChI
InChI=1S/C5H4N4O/c10-5-3-1-8-9-4(3)6-2-7-5/h1-2H,(H2,6,7,8,9,10)
InChIKey
OFCNXPDARWKPPY-UHFFFAOYSA-N
Compound name
1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

9814
References

65410
Patents

136.03851 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.045786 123.0
[M+Na]+ 159.027728 135.0
[M-H]- 135.031234 120.6
[M+NH4]+ 154.072333 141.0
[M+K]+ 175.001668 130.7
[M+H-H2O]+ 119.035770 115.5
[M+HCOO]- 181.036711 143.0
[M+CH3COO]- 195.052361 136.4
[M+Na-2H]- 157.013176 132.9
[M]+ 136.03796142 121.9
[M]- 136.03905858 121.9
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