CID 135459778

Pmehx

Structural Information

Molecular Formula

C₈H₁₁N₄O₅P

SMILES

C1=NC2=C(C(=O)N1)N=CN2CCOCP(=O)(O)O

InChI

InChI=1S/C8H11N4O5P/c13-8-6-7(9-3-10-8)12(4-11-6)1-2-17-5-18(14,15)16/h3-4H,1-2,5H2,(H,9,10,13)(H2,14,15,16)

InChIKey

RLXJTRMVNXHNQH-UHFFFAOYSA-N

Compound name

2-(6-oxo-1H-purin-9-yl)ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 1921
Patents: 274.0467 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]+	275.05398	158.3
[M+Na]+	297.03592	167.7
[M-H]-	273.03942	153.5
[M+NH4]+	292.08052	170.2
[M+K]+	313.00986	164.7
[M+H-H2O]+	257.04396	148.4
[M+HCOO]-	319.04490	179.7
[M+CH3COO]-	333.06055	188.1
[M+Na-2H]-	295.02137	162.7
[M]+	274.04615	161.6
[M]-	274.04725	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe