CID 1542105

612523-87-2

Structural Information

Molecular Formula
C22H20Cl2N6
SMILES
C1CN(CCN1C2=CC(=CC=C2)Cl)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H20Cl2N6/c23-17-6-4-16(5-7-17)14-30-22-20(13-27-30)21(25-15-26-22)29-10-8-28(9-11-29)19-3-1-2-18(24)12-19/h1-7,12-13,15H,8-11,14H2
InChIKey
QAADOXWYWOGYIG-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-[4-(3-chlorophenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.11264 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11992 203.6
[M+Na]+ 461.10186 213.3
[M-H]- 437.10536 207.5
[M+NH4]+ 456.14646 207.9
[M+K]+ 477.07580 202.8
[M+H-H2O]+ 421.10990 187.7
[M+HCOO]- 483.11084 206.4
[M+CH3COO]- 497.12649 209.9
[M+Na-2H]- 459.08731 203.8
[M]+ 438.11209 204.3
[M]- 438.11319 204.3
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.