CID 11543270

Chembl203710

Structural Information

Molecular Formula
C9H12N2O4S
SMILES
C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H](S2)CO)CO
InChI
InChI=1S/C9H12N2O4S/c12-3-5-6(4-13)16-8(5)11-2-1-7(14)10-9(11)15/h1-2,5-6,8,12-13H,3-4H2,(H,10,14,15)/t5-,6-,8-/m1/s1
InChIKey
ATLLJJAWPPJCMR-ATRFCDNQSA-N
Compound name
1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.05177 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.05905 147.5
[M+Na]+ 267.04099 154.3
[M-H]- 243.04449 147.6
[M+NH4]+ 262.08559 154.2
[M+K]+ 283.01493 152.7
[M+H-H2O]+ 227.04903 134.5
[M+HCOO]- 289.04997 158.7
[M+CH3COO]- 303.06562 186.2
[M+Na-2H]- 265.02644 147.6
[M]+ 244.05122 156.1
[M]- 244.05232 156.1
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.