CID 470864

1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-nitro-pyrimidine-2,4-dione

Structural Information

Molecular Formula
C8H9N3O6S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=C(C(=O)NC2=O)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O6S/c12-2-6-17-5(3-18-6)10-1-4(11(15)16)7(13)9-8(10)14/h1,5-6,12H,2-3H2,(H,9,13,14)/t5-,6+/m1/s1
InChIKey
OAZRLJBLCLGTLT-RITPCOANSA-N
Compound name
1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-nitropyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.0212 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.02848 153.3
[M+Na]+ 298.01042 161.1
[M-H]- 274.01392 156.5
[M+NH4]+ 293.05502 165.4
[M+K]+ 313.98436 154.1
[M+H-H2O]+ 258.01846 151.0
[M+HCOO]- 320.01940 168.1
[M+CH3COO]- 334.03505 181.7
[M+Na-2H]- 295.99587 157.0
[M]+ 275.02065 152.0
[M]- 275.02175 152.0
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

No patent data available for this compound.