CID 5481517

[(2s)-2-[(4-amino-2-oxo-pyrimidin-1-yl)methoxy]-2-sulfanyl-ethyl] acetate

Structural Information

Molecular Formula
C9H13N3O4S
SMILES
CC(=O)OC[C@@H](OCN1C=CC(=NC1=O)N)S
InChI
InChI=1S/C9H13N3O4S/c1-6(13)15-4-8(17)16-5-12-3-2-7(10)11-9(12)14/h2-3,8,17H,4-5H2,1H3,(H2,10,11,14)/t8-/m0/s1
InChIKey
VYLPZYMUFXOFFA-QMMMGPOBSA-N
Compound name
[(2S)-2-[(4-amino-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.06268 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.06996 154.1
[M+Na]+ 282.05190 162.1
[M-H]- 258.05540 155.0
[M+NH4]+ 277.09650 168.3
[M+K]+ 298.02584 160.1
[M+H-H2O]+ 242.05994 146.3
[M+HCOO]- 304.06088 170.3
[M+CH3COO]- 318.07653 194.8
[M+Na-2H]- 280.03735 155.1
[M]+ 259.06213 159.0
[M]- 259.06323 159.0
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.