CID 472221

Chembl65677

Structural Information

Molecular Formula

C₉H₁₃N₄O₄PS

SMILES

CSC1=NC=NC2=C1N=CN2CCOCP(=O)(O)O

InChI

InChI=1S/C9H13N4O4PS/c1-19-9-7-8(10-4-11-9)13(5-12-7)2-3-17-6-18(14,15)16/h4-5H,2-3,6H2,1H3,(H2,14,15,16)

InChIKey

GUTNFXLRPFPLMN-UHFFFAOYSA-N

Compound name

2-(6-methylsulfanylpurin-9-yl)ethoxymethylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 304.03952 Da
Monoisotopic Mass: -0.8
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]+	305.04680	163.7
[M+Na]+	327.02874	173.4
[M-H]-	303.03224	160.3
[M+NH4]+	322.07334	176.1
[M+K]+	343.00268	170.3
[M+H-H2O]+	287.03678	154.2
[M+HCOO]-	349.03772	181.7
[M+CH3COO]-	363.05337	195.5
[M+Na-2H]-	325.01419	165.4
[M]+	304.03897	170.6
[M]-	304.04007	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe