CID 1033403

612523-94-1

Structural Information

Molecular Formula
C24H24Cl2N6O
SMILES
C1CN(CCN1CCOC2=CC=C(C=C2)Cl)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C24H24Cl2N6O/c25-19-3-1-18(2-4-19)16-32-24-22(15-29-32)23(27-17-28-24)31-11-9-30(10-12-31)13-14-33-21-7-5-20(26)6-8-21/h1-8,15,17H,9-14,16H2
InChIKey
IGKJIQWHHHWOJY-UHFFFAOYSA-N
Compound name
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-[(4-chlorophenyl)methyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.13885 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.14613 213.2
[M+Na]+ 505.12807 221.7
[M-H]- 481.13157 216.9
[M+NH4]+ 500.17267 215.6
[M+K]+ 521.10201 211.7
[M+H-H2O]+ 465.13611 196.8
[M+HCOO]- 527.13705 215.5
[M+CH3COO]- 541.15270 218.5
[M+Na-2H]- 503.11352 212.7
[M]+ 482.13830 215.7
[M]- 482.13940 215.7
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.