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 147.2
[M+Na]+ 249.05135 161.6
[M+NH4]+ 244.09595 153.9
[M+K]+ 265.02529 157.8
[M-H]- 225.05485 145.9
[M+Na-2H]- 247.03680 152.6
[M]+ 226.06158 149.1
[M]- 226.06268 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.