CID 493062

Chembl292846

Structural Information

Molecular Formula
C8H14N3O5PS
SMILES
CSC1=NC(=CC(=N1)OCCOCP(=O)(O)O)N
InChI
InChI=1S/C8H14N3O5PS/c1-18-8-10-6(9)4-7(11-8)16-3-2-15-5-17(12,13)14/h4H,2-3,5H2,1H3,(H2,9,10,11)(H2,12,13,14)
InChIKey
JDPWEVPLIGNARZ-UHFFFAOYSA-N
Compound name
2-(6-amino-2-methylsulfanylpyrimidin-4-yl)oxyethoxymethylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

26
Patents

295.03918 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.04646 160.6
[M+Na]+ 318.02840 167.2
[M-H]- 294.03190 157.4
[M+NH4]+ 313.07300 172.3
[M+K]+ 334.00234 164.6
[M+H-H2O]+ 278.03644 150.8
[M+HCOO]- 340.03738 180.0
[M+CH3COO]- 354.05303 196.4
[M+Na-2H]- 316.01385 161.2
[M]+ 295.03863 164.9
[M]- 295.03973 164.9
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

patents stripe