CID 127779

101155-02-6

Structural Information

Molecular Formula

C₁₃H₁₂FN₅

SMILES

CNC1=C2C(=NC=N1)N(C=N2)CC3=CC=CC=C3F

InChI

InChI=1S/C13H12FN5/c1-15-12-11-13(17-7-16-12)19(8-18-11)6-9-4-2-3-5-10(9)14/h2-5,7-8H,6H2,1H3,(H,15,16,17)

InChIKey

MZABAGHILOTTOD-UHFFFAOYSA-N

Compound name

9-[(2-fluorophenyl)methyl]-N-methylpurin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 8
References: 8
Patents: 257.10767 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.11495	155.2
[M+Na]+	280.09689	169.9
[M+NH4]+	275.14149	162.2
[M+K]+	296.07083	164.3
[M-H]-	256.10039	157.1
[M+Na-2H]-	278.08234	163.8
[M]+	257.10712	157.7
[M]-	257.10822	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe