CID 63278574

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

Structural Information

Molecular Formula
C12H8Cl2N4
SMILES
C1=CC(=CC(=C1)Cl)CN2C3=C(C=N2)C(=NC=N3)Cl
InChI
InChI=1S/C12H8Cl2N4/c13-9-3-1-2-8(4-9)6-18-12-10(5-17-18)11(14)15-7-16-12/h1-5,7H,6H2
InChIKey
QWSYPLRBASSYPM-UHFFFAOYSA-N
Compound name
4-chloro-1-[(3-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0126 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.01988 157.3
[M+Na]+ 301.00182 170.7
[M-H]- 277.00532 159.3
[M+NH4]+ 296.04642 172.1
[M+K]+ 316.97576 163.2
[M+H-H2O]+ 261.00986 147.3
[M+HCOO]- 323.01080 168.5
[M+CH3COO]- 337.02645 169.2
[M+Na-2H]- 298.98727 163.5
[M]+ 278.01205 162.4
[M]- 278.01315 162.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.