CID 16122633

6-{4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl}-9h-purine

Structural Information

Molecular Formula
C22H20ClN5
SMILES
C1CNCCC1(C2=CC=C(C=C2)C3=C4C(=NC=N3)N=CN4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H20ClN5/c23-18-7-5-17(6-8-18)22(9-11-24-12-10-22)16-3-1-15(2-4-16)19-20-21(27-13-25-19)28-14-26-20/h1-8,13-14,24H,9-12H2,(H,25,26,27,28)
InChIKey
HPWBHQIUIBFTQC-UHFFFAOYSA-N
Compound name
6-[4-[4-(4-chlorophenyl)piperidin-4-yl]phenyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

389.14072 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14800 192.2
[M+Na]+ 412.12994 200.6
[M-H]- 388.13344 196.1
[M+NH4]+ 407.17454 199.8
[M+K]+ 428.10388 189.7
[M+H-H2O]+ 372.13798 178.1
[M+HCOO]- 434.13892 199.4
[M+CH3COO]- 448.15457 199.1
[M+Na-2H]- 410.11539 195.5
[M]+ 389.14017 187.8
[M]- 389.14127 187.8
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