CID 135435074

2-(5-amino-7-oxo-6h-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid

Structural Information

Molecular Formula
C7H11N6O5P
SMILES
C(COCP(=O)(O)O)N1C2=C(C(=O)NC(=N2)N)N=N1
InChI
InChI=1S/C7H11N6O5P/c8-7-9-5-4(6(14)10-7)11-12-13(5)1-2-18-3-19(15,16)17/h1-3H2,(H2,15,16,17)(H3,8,9,10,14)
InChIKey
CHRXWGRDHXPNLI-UHFFFAOYSA-N
Compound name
2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

290.05286 Da
Monoisotopic Mass

-3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06014 162.0
[M+Na]+ 313.04208 171.5
[M-H]- 289.04558 156.1
[M+NH4]+ 308.08668 171.5
[M+K]+ 329.01602 168.4
[M+H-H2O]+ 273.05012 151.7
[M+HCOO]- 335.05106 182.6
[M+CH3COO]- 349.06671 194.5
[M+Na-2H]- 311.02753 165.8
[M]+ 290.05231 163.9
[M]- 290.05341 163.9
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.