CID 1542115

612524-27-3

Structural Information

Molecular Formula
C25H27ClN6O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CCOC5=CC=C(C=C5)Cl
InChI
InChI=1S/C25H27ClN6O/c1-19-2-4-20(5-3-19)17-32-25-23(16-29-32)24(27-18-28-25)31-12-10-30(11-13-31)14-15-33-22-8-6-21(26)7-9-22/h2-9,16,18H,10-15,17H2,1H3
InChIKey
ZJSNXGOQFLNFOS-UHFFFAOYSA-N
Compound name
4-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.19348 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.20076 214.2
[M+Na]+ 485.18270 222.2
[M-H]- 461.18620 218.9
[M+NH4]+ 480.22730 216.9
[M+K]+ 501.15664 212.1
[M+H-H2O]+ 445.19074 198.1
[M+HCOO]- 507.19168 221.3
[M+CH3COO]- 521.20733 219.9
[M+Na-2H]- 483.16815 213.9
[M]+ 462.19293 215.9
[M]- 462.19403 215.9
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.