CID 895460

612523-77-0

Structural Information

Molecular Formula
C16H18ClN5
SMILES
CCN(CC)C1=NC=NC2=C1C=NN2CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H18ClN5/c1-3-21(4-2)15-14-9-20-22(16(14)19-11-18-15)10-12-5-7-13(17)8-6-12/h5-9,11H,3-4,10H2,1-2H3
InChIKey
ACOAELCHSHUBFK-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-N,N-diethylpyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

315.12506 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13234 173.6
[M+Na]+ 338.11428 184.3
[M-H]- 314.11778 177.5
[M+NH4]+ 333.15888 186.9
[M+K]+ 354.08822 178.0
[M+H-H2O]+ 298.12232 162.6
[M+HCOO]- 360.12326 190.5
[M+CH3COO]- 374.13891 184.7
[M+Na-2H]- 336.09973 178.7
[M]+ 315.12451 179.9
[M]- 315.12561 179.9
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.