CID 135988482

1-tert-butyl-6-chloro-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C9H11ClN4O
SMILES
CC(C)(C)N1C2=C(C=N1)C(=O)NC(=N2)Cl
InChI
InChI=1S/C9H11ClN4O/c1-9(2,3)14-6-5(4-11-14)7(15)13-8(10)12-6/h4H,1-3H3,(H,12,13,15)
InChIKey
OOUXWYRIBKVRRI-UHFFFAOYSA-N
Compound name
1-tert-butyl-6-chloro-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.06213 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.06941 149.5
[M+Na]+ 249.05135 163.0
[M-H]- 225.05485 148.7
[M+NH4]+ 244.09595 166.2
[M+K]+ 265.02529 157.5
[M+H-H2O]+ 209.05939 142.4
[M+HCOO]- 271.06033 163.2
[M+CH3COO]- 285.07598 185.3
[M+Na-2H]- 247.03680 156.3
[M]+ 226.06158 153.5
[M]- 226.06268 153.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.