CID 221095

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

Structural Information

Molecular Formula
C5H3ClN4
SMILES
C1=NNC2=C1C(=NC=N2)Cl
InChI
InChI=1S/C5H3ClN4/c6-4-3-1-9-10-5(3)8-2-7-4/h1-2H,(H,7,8,9,10)
InChIKey
YMXQUFUYCADCFL-UHFFFAOYSA-N
Compound name
4-chloro-1H-pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

1028
Patents

154.00462 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.01190 125.0
[M+Na]+ 176.99384 137.8
[M-H]- 152.99734 123.4
[M+NH4]+ 172.03844 143.8
[M+K]+ 192.96778 133.0
[M+H-H2O]+ 137.00188 117.3
[M+HCOO]- 199.00282 141.3
[M+CH3COO]- 213.01847 138.7
[M+Na-2H]- 174.97929 134.9
[M]+ 154.00407 126.6
[M]- 154.00517 126.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe