CID 135876286

1094377-59-9

Structural Information

Molecular Formula
C9H12N4O
SMILES
CC(C)(C)N1C2=C(C=N1)C(=O)NC=N2
InChI
InChI=1S/C9H12N4O/c1-9(2,3)13-7-6(4-12-13)8(14)11-5-10-7/h4-5H,1-3H3,(H,10,11,14)
InChIKey
ZZRIVNFFUGROHS-UHFFFAOYSA-N
Compound name
1-tert-butyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

192.1011 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.10838 143.5
[M+Na]+ 215.09032 155.6
[M-H]- 191.09382 142.7
[M+NH4]+ 210.13492 160.6
[M+K]+ 231.06426 151.6
[M+H-H2O]+ 175.09836 136.1
[M+HCOO]- 237.09930 162.0
[M+CH3COO]- 251.11495 180.3
[M+Na-2H]- 213.07577 151.6
[M]+ 192.10055 145.5
[M]- 192.10165 145.5
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