CID 454517

Oxathiolan 5mec-beta

Structural Information

Molecular Formula
C9H13N3O3S
SMILES
CC1=CN(C(=O)N=C1N)[C@@H]2CS[C@@H](O2)CO
InChI
InChI=1S/C9H13N3O3S/c1-5-2-12(9(14)11-8(5)10)6-4-16-7(3-13)15-6/h2,6-7,13H,3-4H2,1H3,(H2,10,11,14)/t6-,7+/m0/s1
InChIKey
ZQVQEBGUQLDSPM-NKWVEPMBSA-N
Compound name
4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-5-methylpyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

10
Patents

243.06776 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.075036 151.5
[M+Na]+ 266.056978 161.1
[M-H]- 242.060484 155.5
[M+NH4]+ 261.101583 166.7
[M+K]+ 282.030918 158.2
[M+H-H2O]+ 226.065020 144.7
[M+HCOO]- 288.065961 166.7
[M+CH3COO]- 302.081611 188.9
[M+Na-2H]- 264.042426 151.6
[M]+ 243.06721142 152.3
[M]- 243.06830858 152.3
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