CID 454520

Oxathiolan 5clu-beta

Structural Information

Molecular Formula
C8H10ClN3O3S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)Cl
InChI
InChI=1S/C8H10ClN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5-,6+/m0/s1
InChIKey
SUAKTABSHMTKSV-NTSWFWBYSA-N
Compound name
4-amino-5-chloro-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

263.01315 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.02043 153.5
[M+Na]+ 286.00237 163.9
[M-H]- 262.00587 157.5
[M+NH4]+ 281.04697 168.7
[M+K]+ 301.97631 159.9
[M+H-H2O]+ 246.01041 147.5
[M+HCOO]- 308.01135 164.2
[M+CH3COO]- 322.02700 189.6
[M+Na-2H]- 283.98782 153.5
[M]+ 263.01260 155.7
[M]- 263.01370 155.7
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.