CID 504877

({2-[4-amino-2-(methylthio)-6-oxopyrimidin-1(6h)-yl]ethoxy}methyl)phosphonic acid

Structural Information

Molecular Formula
C8H14N3O5PS
SMILES
CSC1=NC(=CC(=O)N1CCOCP(=O)(O)O)N
InChI
InChI=1S/C8H14N3O5PS/c1-18-8-10-6(9)4-7(12)11(8)2-3-16-5-17(13,14)15/h4H,2-3,5,9H2,1H3,(H2,13,14,15)
InChIKey
VPDNZAKSYFQYIU-UHFFFAOYSA-N
Compound name
2-(4-amino-2-methylsulfanyl-6-oxopyrimidin-1-yl)ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

295.03918 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04646 160.4
[M+Na]+ 318.02840 168.1
[M-H]- 294.03190 157.6
[M+NH4]+ 313.07300 172.3
[M+K]+ 334.00234 164.9
[M+H-H2O]+ 278.03644 150.9
[M+HCOO]- 340.03738 179.9
[M+CH3COO]- 354.05303 196.9
[M+Na-2H]- 316.01385 160.3
[M]+ 295.03863 164.4
[M]- 295.03973 164.4
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