CID 135446972

Chembl366128

Structural Information

Molecular Formula
C8H7N2O5PS
SMILES
C1=CSC(=C1)C2=NC(=C(C(=O)N2)O)P(=O)(O)O
InChI
InChI=1S/C8H7N2O5PS/c11-5-7(12)9-6(4-2-1-3-17-4)10-8(5)16(13,14)15/h1-3,11H,(H,9,10,12)(H2,13,14,15)
InChIKey
RTZSAYHYSCAGKS-UHFFFAOYSA-N
Compound name
(5-hydroxy-6-oxo-2-thiophen-2-yl-1H-pyrimidin-4-yl)phosphonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

273.98132 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.98860 153.3
[M+Na]+ 296.97054 162.5
[M-H]- 272.97404 152.5
[M+NH4]+ 292.01514 166.9
[M+K]+ 312.94448 158.1
[M+H-H2O]+ 256.97858 145.0
[M+HCOO]- 318.97952 171.8
[M+CH3COO]- 332.99517 183.4
[M+Na-2H]- 294.95599 152.9
[M]+ 273.98077 153.7
[M]- 273.98187 153.7
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.