CID 57322338

Thioxanthine monophosphate

Structural Information

Molecular Formula
C5H5N4O5PS
SMILES
C1=NC2=C(N1OP(=O)(O)O)NC(=O)NC2=S
InChI
InChI=1S/C5H5N4O5PS/c10-5-7-3-2(4(16)8-5)6-1-9(3)14-15(11,12)13/h1H,(H2,11,12,13)(H2,7,8,10,16)
InChIKey
OAOIXPPCQSJBRI-UHFFFAOYSA-N
Compound name
(2-oxo-6-sulfanylidene-3H-purin-9-yl) dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

213
Patents

263.97183 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.97911 149.9
[M+Na]+ 286.96105 161.4
[M-H]- 262.96455 144.7
[M+NH4]+ 282.00565 162.4
[M+K]+ 302.93499 156.8
[M+H-H2O]+ 246.96909 141.9
[M+HCOO]- 308.97003 166.5
[M+CH3COO]- 322.98568 181.3
[M+Na-2H]- 284.94650 152.0
[M]+ 263.97128 152.1
[M]- 263.97238 152.1
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