CID 135446922

Schembl9417159

Structural Information

Molecular Formula
C8H12N5O6P
SMILES
C1=NC2=C(N1OCCOCP(=O)(O)O)N=C(NC2=O)N
InChI
InChI=1S/C8H12N5O6P/c9-8-11-6-5(7(14)12-8)10-3-13(6)19-2-1-18-4-20(15,16)17/h3H,1-2,4H2,(H2,15,16,17)(H3,9,11,12,14)
InChIKey
ZBCJINMBRNZUHY-UHFFFAOYSA-N
Compound name
2-[(2-amino-6-oxo-1H-purin-9-yl)oxy]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

305.05252 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.05980 162.9
[M+Na]+ 328.04174 171.7
[M-H]- 304.04524 158.0
[M+NH4]+ 323.08634 173.0
[M+K]+ 344.01568 169.3
[M+H-H2O]+ 288.04978 152.7
[M+HCOO]- 350.05072 184.8
[M+CH3COO]- 364.06637 196.7
[M+Na-2H]- 326.02719 166.7
[M]+ 305.05197 166.1
[M]- 305.05307 166.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe