CID 340228

3-bromo-4-chloro-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C5H2BrClN4
SMILES
C1=NC2=NNC(=C2C(=N1)Cl)Br
InChI
InChI=1S/C5H2BrClN4/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H,8,9,10,11)
InChIKey
MDFHFCAMBZNSLV-UHFFFAOYSA-N
Compound name
3-bromo-4-chloro-2H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

161
Patents

231.91515 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.92243 131.6
[M+Na]+ 254.90437 148.5
[M-H]- 230.90787 133.6
[M+NH4]+ 249.94897 151.6
[M+K]+ 270.87831 135.4
[M+H-H2O]+ 214.91241 131.2
[M+HCOO]- 276.91335 146.3
[M+CH3COO]- 290.92900 147.2
[M+Na-2H]- 252.88982 142.2
[M]+ 231.91460 152.4
[M]- 231.91570 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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