CID 1542103

Ml144

Structural Information

Molecular Formula
C23H23ClN6
SMILES
CC1=CC=CC=C1N2CCN(CC2)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C23H23ClN6/c1-17-4-2-3-5-21(17)28-10-12-29(13-11-28)22-20-14-27-30(23(20)26-16-25-22)15-18-6-8-19(24)9-7-18/h2-9,14,16H,10-13,15H2,1H3
InChIKey
ODKPRIUYEYROGE-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-[4-(2-methylphenyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

418.16727 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.17455 202.4
[M+Na]+ 441.15649 221.6
[M+NH4]+ 436.20109 209.7
[M+K]+ 457.13043 212.7
[M-H]- 417.15999 208.9
[M+Na-2H]- 439.14194 213.1
[M]+ 418.16672 207.5
[M]- 418.16782 207.5
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

patents stripe