CID 457298

[(2s,5s)-5-[(5-methyl-2,4-dioxo-1h-pyrimidin-3-yl)methyl]-1,3-oxathiolan-2-yl]phosphonic acid

Structural Information

Molecular Formula
C9H13N2O6PS
SMILES
CC1=CNC(=O)N(C1=O)C[C@H]2CS[C@@H](O2)P(=O)(O)O
InChI
InChI=1S/C9H13N2O6PS/c1-5-2-10-8(13)11(7(5)12)3-6-4-19-9(17-6)18(14,15)16/h2,6,9H,3-4H2,1H3,(H,10,13)(H2,14,15,16)/t6-,9-/m0/s1
InChIKey
XKTCTTZGTZRWTQ-RCOVLWMOSA-N
Compound name
[(2S,5S)-5-[(5-methyl-2,4-dioxo-1H-pyrimidin-3-yl)methyl]-1,3-oxathiolan-2-yl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.0232 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.03048 162.1
[M+Na]+ 331.01242 170.2
[M-H]- 307.01592 162.6
[M+NH4]+ 326.05702 173.7
[M+K]+ 346.98636 167.8
[M+H-H2O]+ 291.02046 153.7
[M+HCOO]- 353.02140 178.5
[M+CH3COO]- 367.03705 192.5
[M+Na-2H]- 328.99787 160.2
[M]+ 308.02265 163.6
[M]- 308.02375 163.6
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

No patent data available for this compound.