CID 470876

Methyl 4-amino-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxo-pyrimidine-5-carboxylate

Structural Information

Molecular Formula
C10H13N3O5S
SMILES
COC(=O)C1=CN(C(=O)N=C1N)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C10H13N3O5S/c1-17-9(15)5-2-13(10(16)12-8(5)11)6-4-19-7(3-14)18-6/h2,6-7,14H,3-4H2,1H3,(H2,11,12,16)/t6-,7+/m1/s1
InChIKey
SBCOQIYLAFKVCM-RQJHMYQMSA-N
Compound name
methyl 4-amino-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-oxopyrimidine-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

287.0576 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.06488 161.0
[M+Na]+ 310.04682 169.5
[M-H]- 286.05032 164.9
[M+NH4]+ 305.09142 174.0
[M+K]+ 326.02076 167.6
[M+H-H2O]+ 270.05486 153.9
[M+HCOO]- 332.05580 175.4
[M+CH3COO]- 346.07145 196.0
[M+Na-2H]- 308.03227 160.1
[M]+ 287.05705 163.6
[M]- 287.05815 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.