CID 448973

8-(2,5-dimethoxy-benzyl)-2-fluoro-9h-purin-6-ylamine

Structural Information

Molecular Formula
C14H14FN5O2
SMILES
COC1=CC(=C(C=C1)OC)CC2=NC3=NC(=NC(=C3N2)N)F
InChI
InChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
InChIKey
MWHAHELTVGJGFJ-UHFFFAOYSA-N
Compound name
8-[(2,5-dimethoxyphenyl)methyl]-2-fluoro-7H-purin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

20
Patents

303.11316 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.12044 168.7
[M+Na]+ 326.10238 180.7
[M-H]- 302.10588 169.8
[M+NH4]+ 321.14698 180.6
[M+K]+ 342.07632 174.5
[M+H-H2O]+ 286.11042 158.2
[M+HCOO]- 348.11136 187.8
[M+CH3COO]- 362.12701 179.6
[M+Na-2H]- 324.08783 172.8
[M]+ 303.11261 171.1
[M]- 303.11371 171.1
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

patents stripe