CID 850964

N-[(4-methylphenyl)methyl]-7h-purin-6-amine

Structural Information

Molecular Formula
C13H13N5
SMILES
CC1=CC=C(C=C1)CNC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C13H13N5/c1-9-2-4-10(5-3-9)6-14-12-11-13(16-7-15-11)18-8-17-12/h2-5,7-8H,6H2,1H3,(H2,14,15,16,17,18)
InChIKey
KOGDZGJILJKQJY-UHFFFAOYSA-N
Compound name
N-[(4-methylphenyl)methyl]-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

51
Patents

239.1171 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.12438 152.7
[M+Na]+ 262.10632 162.8
[M-H]- 238.10982 154.5
[M+NH4]+ 257.15092 166.8
[M+K]+ 278.08026 156.4
[M+H-H2O]+ 222.11436 142.8
[M+HCOO]- 284.11530 173.6
[M+CH3COO]- 298.13095 164.2
[M+Na-2H]- 260.09177 161.3
[M]+ 239.11655 152.8
[M]- 239.11765 152.8
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