CID 135508879

[(z)-4-(5-amino-2,7-dioxo-6h-thiazolo[4,5-d]pyrimidin-3-yl)but-2-enyl]phosphonic acid

Structural Information

Molecular Formula
C9H11N4O5PS
SMILES
C(/C=C\CP(=O)(O)O)N1C2=C(C(=O)NC(=N2)N)SC1=O
InChI
InChI=1S/C9H11N4O5PS/c10-8-11-6-5(7(14)12-8)20-9(15)13(6)3-1-2-4-19(16,17)18/h1-2H,3-4H2,(H2,16,17,18)(H3,10,11,12,14)/b2-1-
InChIKey
MKWWKEAMQQTNRA-UPHRSURJSA-N
Compound name
[(Z)-4-(5-amino-2,7-dioxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-3-yl)but-2-enyl]phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.01877 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.02605 165.1
[M+Na]+ 341.00799 175.3
[M-H]- 317.01149 161.6
[M+NH4]+ 336.05259 177.1
[M+K]+ 356.98193 170.0
[M+H-H2O]+ 301.01603 156.6
[M+HCOO]- 363.01697 183.7
[M+CH3COO]- 377.03262 197.0
[M+Na-2H]- 338.99344 165.3
[M]+ 318.01822 167.9
[M]- 318.01932 167.9
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

No patent data available for this compound.