CID 25169483

Anisiflupurin

Structural Information

Molecular Formula

C₁₂H₁₀FN₅O

SMILES

COC1=CC=CC(=C1)NC2=NC(=NC3=C2NC=N3)F

InChI

InChI=1S/C12H10FN5O/c1-19-8-4-2-3-7(5-8)16-11-9-10(15-6-14-9)17-12(13)18-11/h2-6H,1H3,(H2,14,15,16,17,18)

InChIKey

KJBRXNXZODWCMC-UHFFFAOYSA-N

Compound name

2-fluoro-N-(3-methoxyphenyl)-7H-purin-6-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 912
Patents: 259.08694 Da
Monoisotopic Mass: 2.4
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]+	260.09422	154.3
[M+Na]+	282.07616	165.6
[M-H]-	258.07966	155.3
[M+NH4]+	277.12076	167.7
[M+K]+	298.05010	159.6
[M+H-H2O]+	242.08420	143.7
[M+HCOO]-	304.08514	174.6
[M+CH3COO]-	318.10079	165.9
[M+Na-2H]-	280.06161	162.1
[M]+	259.08639	154.8
[M]-	259.08749	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe