CID 470868

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

Structural Information

Molecular Formula
C9H9N3O4S
SMILES
C1[C@@H](O[C@@H](S1)CO)N2C=C(C(=O)NC2=O)C#N
InChI
InChI=1S/C9H9N3O4S/c10-1-5-2-12(9(15)11-8(5)14)6-4-17-7(3-13)16-6/h2,6-7,13H,3-4H2,(H,11,14,15)/t6-,7+/m1/s1
InChIKey
VZCHYLNHQJSTLS-RQJHMYQMSA-N
Compound name
1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2,4-dioxopyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.03137 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.03865 154.0
[M+Na]+ 278.02059 165.5
[M-H]- 254.02409 156.2
[M+NH4]+ 273.06519 166.7
[M+K]+ 293.99453 162.2
[M+H-H2O]+ 238.02863 140.6
[M+HCOO]- 300.02957 164.5
[M+CH3COO]- 314.04522 196.6
[M+Na-2H]- 276.00604 154.1
[M]+ 255.03082 149.9
[M]- 255.03192 149.9
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.