CID 135480704

Peehx

Structural Information

Molecular Formula

C₉H₁₃N₄O₅P

SMILES

C1=NC2=C(C(=O)N1)N=CN2CCOCCP(=O)(O)O

InChI

InChI=1S/C9H13N4O5P/c14-9-7-8(10-5-11-9)13(6-12-7)1-2-18-3-4-19(15,16)17/h5-6H,1-4H2,(H,10,11,14)(H2,15,16,17)

InChIKey

ARUATFPHVPUVFJ-UHFFFAOYSA-N

Compound name

2-[2-(6-oxo-1H-purin-9-yl)ethoxy]ethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 6
Patents: 288.06235 Da
Monoisotopic Mass: -2.6
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]+	289.06963	162.9
[M+Na]+	311.05157	171.7
[M-H]-	287.05507	157.8
[M+NH4]+	306.09617	174.1
[M+K]+	327.02551	168.5
[M+H-H2O]+	271.05961	152.7
[M+HCOO]-	333.06055	183.9
[M+CH3COO]-	347.07620	191.0
[M+Na-2H]-	309.03702	166.7
[M]+	288.06180	166.4
[M]-	288.06290	166.4

Literature stripe

literature stripe

Patent stripe

patents stripe