CID 135408778

1-(2-hydroxyethyl)-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C7H8N4O2
SMILES
C1=NN(C2=C1C(=O)NC=N2)CCO
InChI
InChI=1S/C7H8N4O2/c12-2-1-11-6-5(3-10-11)7(13)9-4-8-6/h3-4,12H,1-2H2,(H,8,9,13)
InChIKey
XUYUXVGUZXUGLJ-UHFFFAOYSA-N
Compound name
1-(2-hydroxyethyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

180.06473 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.07201 135.2
[M+Na]+ 203.05395 147.2
[M-H]- 179.05745 132.9
[M+NH4]+ 198.09855 151.7
[M+K]+ 219.02789 142.9
[M+H-H2O]+ 163.06199 127.6
[M+HCOO]- 225.06293 154.8
[M+CH3COO]- 239.07858 148.0
[M+Na-2H]- 201.03940 143.3
[M]+ 180.06418 136.7
[M]- 180.06528 136.7
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