CID 216526

37424-74-1

Structural Information

Molecular Formula
C18H22N6
SMILES
CC(CC1=CC=CC=C1)N2CCN(CC2)C3=NC=C4C(=N3)N=CN4
InChI
InChI=1S/C18H22N6/c1-14(11-15-5-3-2-4-6-15)23-7-9-24(10-8-23)18-19-12-16-17(22-18)21-13-20-16/h2-6,12-14H,7-11H2,1H3,(H,19,20,21,22)
InChIKey
PTYDPMYDIUHZAF-UHFFFAOYSA-N
Compound name
2-[4-(1-phenylpropan-2-yl)piperazin-1-yl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.19058 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.197856 178.8
[M+Na]+ 345.179798 185.2
[M-H]- 321.183304 179.5
[M+NH4]+ 340.224403 185.8
[M+K]+ 361.153738 177.5
[M+H-H2O]+ 305.187840 165.6
[M+HCOO]- 367.188781 189.8
[M+CH3COO]- 381.204431 186.0
[M+Na-2H]- 343.165246 181.7
[M]+ 322.19003142 174.5
[M]- 322.19112858 174.5
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.