CID 3001861

Chembl64016

Structural Information

Molecular Formula
C8H11N4O4PS
SMILES
C1=NC(=S)C2=C(N1)N(C=N2)CCOCP(=O)(O)O
InChI
InChI=1S/C8H11N4O4PS/c13-17(14,15)5-16-2-1-12-4-11-6-7(12)9-3-10-8(6)18/h3-4H,1-2,5H2,(H,9,10,18)(H2,13,14,15)
InChIKey
RJIMMKMUBBUJKI-UHFFFAOYSA-N
Compound name
2-(6-sulfanylidene-3H-purin-9-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

290.02386 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.03114 159.7
[M+Na]+ 313.01308 169.6
[M-H]- 289.01658 155.0
[M+NH4]+ 308.05768 171.8
[M+K]+ 328.98702 165.2
[M+H-H2O]+ 273.02112 150.7
[M+HCOO]- 335.02206 176.6
[M+CH3COO]- 349.03771 189.5
[M+Na-2H]- 310.99853 161.3
[M]+ 290.02331 163.7
[M]- 290.02441 163.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.