CID 5481519

[(2s)-2-[(4-acetamido-5-fluoro-2-oxo-pyrimidin-1-yl)methoxy]-2-sulfanyl-ethyl] butanoate

Structural Information

Molecular Formula
C13H18FN3O5S
SMILES
CCCC(=O)OC[C@@H](OCN1C=C(C(=NC1=O)NC(=O)C)F)S
InChI
InChI=1S/C13H18FN3O5S/c1-3-4-10(19)21-6-11(23)22-7-17-5-9(14)12(15-8(2)18)16-13(17)20/h5,11,23H,3-4,6-7H2,1-2H3,(H,15,16,18,20)/t11-/m0/s1
InChIKey
WBXNGHQSXKFJES-NSHDSACASA-N
Compound name
[(2S)-2-[(4-acetamido-5-fluoro-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.09512 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10240 174.8
[M+Na]+ 370.08434 181.6
[M-H]- 346.08784 174.5
[M+NH4]+ 365.12894 185.5
[M+K]+ 386.05828 179.2
[M+H-H2O]+ 330.09238 165.5
[M+HCOO]- 392.09332 188.6
[M+CH3COO]- 406.10897 212.8
[M+Na-2H]- 368.06979 173.0
[M]+ 347.09457 181.5
[M]- 347.09567 181.5
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.