CID 6481574

Schembl9742697

Structural Information

Molecular Formula
C10H14N2O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CS)CO)O
InChI
InChI=1S/C10H14N2O5S/c13-3-7-6(14)1-8(17-7)12-2-5(4-18)9(15)11-10(12)16/h2,6-8,13-14,18H,1,3-4H2,(H,11,15,16)/t6-,7+,8+/m0/s1
InChIKey
YOKDHETVWLQNQD-XLPZGREQSA-N
Compound name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(sulfanylmethyl)pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

274.06235 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.06963 157.7
[M+Na]+ 297.05157 167.3
[M-H]- 273.05507 159.5
[M+NH4]+ 292.09617 170.8
[M+K]+ 313.02551 163.6
[M+H-H2O]+ 257.05961 151.6
[M+HCOO]- 319.06055 169.6
[M+CH3COO]- 333.07620 187.9
[M+Na-2H]- 295.03702 156.4
[M]+ 274.06180 159.4
[M]- 274.06290 159.4
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

patents stripe