CID 135490839

Chembl59144

Structural Information

Molecular Formula
C7H12N3O5PS
SMILES
C1=C(N=C(NC1=O)SCCOCP(=O)(O)O)N
InChI
InChI=1S/C7H12N3O5PS/c8-5-3-6(11)10-7(9-5)17-2-1-15-4-16(12,13)14/h3H,1-2,4H2,(H2,12,13,14)(H3,8,9,10,11)
InChIKey
FRRXUJLKSIVYHW-UHFFFAOYSA-N
Compound name
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]ethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

281.02353 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.03081 156.4
[M+Na]+ 304.01275 163.2
[M-H]- 280.01625 151.9
[M+NH4]+ 299.05735 167.8
[M+K]+ 319.98669 159.3
[M+H-H2O]+ 264.02079 147.0
[M+HCOO]- 326.02173 174.7
[M+CH3COO]- 340.03738 190.4
[M+Na-2H]- 301.99820 156.9
[M]+ 281.02298 157.7
[M]- 281.02408 157.7
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.