CID 309375

9-(2-phenylethyl)-9h-purin-6-amine

Structural Information

Molecular Formula
C13H13N5
SMILES
C1=CC=C(C=C1)CCN2C=NC3=C(N=CN=C32)N
InChI
InChI=1S/C13H13N5/c14-12-11-13(16-8-15-12)18(9-17-11)7-6-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H2,14,15,16)
InChIKey
MALQBKDZBRRFOM-UHFFFAOYSA-N
Compound name
9-(2-phenylethyl)purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

59
Patents

239.1171 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12438 152.9
[M+Na]+ 262.10632 163.5
[M-H]- 238.10982 155.6
[M+NH4]+ 257.15092 167.5
[M+K]+ 278.08026 157.6
[M+H-H2O]+ 222.11436 142.8
[M+HCOO]- 284.11530 174.7
[M+CH3COO]- 298.13095 164.9
[M+Na-2H]- 260.09177 160.9
[M]+ 239.11655 153.9
[M]- 239.11765 153.9
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