CID 5271928

125802-44-0

Structural Information

Molecular Formula
C22H22ClN5
SMILES
CCCCC1=CC=C(C=C1)NC2=C3C(=NC(=N2)Cl)N(C=N3)CC4=CC=CC=C4
InChI
InChI=1S/C22H22ClN5/c1-2-3-7-16-10-12-18(13-11-16)25-20-19-21(27-22(23)26-20)28(15-24-19)14-17-8-5-4-6-9-17/h4-6,8-13,15H,2-3,7,14H2,1H3,(H,25,26,27)
InChIKey
IBENBZXSOOWVKG-UHFFFAOYSA-N
Compound name
9-benzyl-N-(4-butylphenyl)-2-chloropurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

391.15637 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.16365 195.2
[M+Na]+ 414.14559 205.2
[M-H]- 390.14909 200.5
[M+NH4]+ 409.19019 204.3
[M+K]+ 430.11953 195.5
[M+H-H2O]+ 374.15363 182.5
[M+HCOO]- 436.15457 210.6
[M+CH3COO]- 450.17022 204.2
[M+Na-2H]- 412.13104 199.3
[M]+ 391.15582 200.1
[M]- 391.15692 200.1
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

No patent data available for this compound.