CID 454524

Oxathiolan 5ic-beta

Structural Information

Molecular Formula
C8H10IN3O3S
SMILES
C1[C@H](O[C@H](S1)CO)N2C=C(C(=NC2=O)N)I
InChI
InChI=1S/C8H10IN3O3S/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
DPXBMYJQASAVRO-NTSWFWBYSA-N
Compound name
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-iodopyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

354.94876 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.95604 162.2
[M+Na]+ 377.93798 164.6
[M-H]- 353.94148 159.1
[M+NH4]+ 372.98258 172.4
[M+K]+ 393.91192 167.6
[M+H-H2O]+ 337.94602 151.7
[M+HCOO]- 399.94696 172.6
[M+CH3COO]- 413.96261 196.8
[M+Na-2H]- 375.92343 150.6
[M]+ 354.94821 160.0
[M]- 354.94931 160.0
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.