CID 475549

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

Structural Information

Molecular Formula
C9H12N2O5S
SMILES
C1=CN(C(=O)NC1=O)[C@H]2OC([C@H](S2)CO)CO
InChI
InChI=1S/C9H12N2O5S/c12-3-5-6(4-13)17-9(16-5)11-2-1-7(14)10-8(11)15/h1-2,5-6,9,12-13H,3-4H2,(H,10,14,15)/t5?,6-,9+/m1/s1
InChIKey
UGQJAZPSCYPVMK-QQBQVMTJSA-N
Compound name
1-[(2S,4R)-4,5-bis(hydroxymethyl)-1,3-oxathiolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.0467 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05398 153.1
[M+Na]+ 283.03592 162.3
[M-H]- 259.03942 154.8
[M+NH4]+ 278.08052 166.5
[M+K]+ 299.00986 158.9
[M+H-H2O]+ 243.04396 146.9
[M+HCOO]- 305.04490 165.4
[M+CH3COO]- 319.06055 183.6
[M+Na-2H]- 281.02137 153.0
[M]+ 260.04615 154.1
[M]- 260.04725 154.1
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.