CID 929952

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

Structural Information

Molecular Formula
C16H16ClN5
SMILES
C1CCN(C1)C2=NC=NC3=C2C=NN3CC4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H16ClN5/c17-13-5-3-12(4-6-13)10-22-16-14(9-20-22)15(18-11-19-16)21-7-1-2-8-21/h3-6,9,11H,1-2,7-8,10H2
InChIKey
BZAUOZDSCAXZTF-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-pyrrolidin-1-ylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

313.10944 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.11672 172.3
[M+Na]+ 336.09866 182.8
[M-H]- 312.10216 176.6
[M+NH4]+ 331.14326 185.0
[M+K]+ 352.07260 175.4
[M+H-H2O]+ 296.10670 160.2
[M+HCOO]- 358.10764 185.4
[M+CH3COO]- 372.12329 182.6
[M+Na-2H]- 334.08411 173.8
[M]+ 313.10889 173.9
[M]- 313.10999 173.9
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

No patent data available for this compound.