CID 16729352

[(1r)-1-[(5-amino-3-oxo-1,2,4-triazin-2-yl)methyl]-2-hydroxy-ethoxy]methylphosphonic acid

Structural Information

Molecular Formula
C7H13N4O6P
SMILES
C1=NN(C(=O)N=C1N)C[C@H](CO)OCP(=O)(O)O
InChI
InChI=1S/C7H13N4O6P/c8-6-1-9-11(7(13)10-6)2-5(3-12)17-4-18(14,15)16/h1,5,12H,2-4H2,(H2,8,10,13)(H2,14,15,16)/t5-/m1/s1
InChIKey
KJVCKPFSPDESNG-RXMQYKEDSA-N
Compound name
[(2R)-1-(5-amino-3-oxo-1,2,4-triazin-2-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

280.05728 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06456 159.3
[M+Na]+ 303.04650 165.9
[M-H]- 279.05000 153.9
[M+NH4]+ 298.09110 168.8
[M+K]+ 319.02044 164.5
[M+H-H2O]+ 263.05454 149.2
[M+HCOO]- 325.05548 180.2
[M+CH3COO]- 339.07113 192.9
[M+Na-2H]- 301.03195 161.3
[M]+ 280.05673 160.1
[M]- 280.05783 160.1
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.