CID 86775337

6-chloro-1-methyl-5-phenyl-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C12H9ClN4O
SMILES
CN1C2=C(C=N1)C(=O)N(C(=N2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C12H9ClN4O/c1-16-10-9(7-14-16)11(18)17(12(13)15-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
NVCRLNIXHSXEDW-UHFFFAOYSA-N
Compound name
6-chloro-1-methyl-5-phenylpyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

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References

0
Patents

260.04648 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05376 154.0
[M+Na]+ 283.03570 172.2
[M+NH4]+ 278.08030 162.1
[M+K]+ 299.00964 165.8
[M-H]- 259.03920 156.8
[M+Na-2H]- 281.02115 163.3
[M]+ 260.04593 157.8
[M]- 260.04703 157.8
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.