CID 219751

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

Structural Information

Molecular Formula
C6H5ClN4
SMILES
CN1C2=C(C=N1)C(=NC=N2)Cl
InChI
InChI=1S/C6H5ClN4/c1-11-6-4(2-10-11)5(7)8-3-9-6/h2-3H,1H3
InChIKey
AVFLNALVPBLGEV-UHFFFAOYSA-N
Compound name
4-chloro-1-methylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

165
Patents

168.02028 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.02756 128.9
[M+Na]+ 191.00950 145.0
[M+NH4]+ 186.05410 137.6
[M+K]+ 206.98344 139.7
[M-H]- 167.01300 129.5
[M+Na-2H]- 188.99495 136.7
[M]+ 168.01973 131.7
[M]- 168.02083 131.7
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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