CID 5481521

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

Structural Information

Molecular Formula
C11H16FN3O4S
SMILES
CCCC(=O)OC[C@@H](OCN1C=C(C(=NC1=O)N)F)S
InChI
InChI=1S/C11H16FN3O4S/c1-2-3-8(16)18-5-9(20)19-6-15-4-7(12)10(13)14-11(15)17/h4,9,20H,2-3,5-6H2,1H3,(H2,13,14,17)/t9-/m0/s1
InChIKey
GLGXKLUWEGYCQM-VIFPVBQESA-N
Compound name
[(2S)-2-[(4-amino-5-fluoro-2-oxopyrimidin-1-yl)methoxy]-2-sulfanylethyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

305.08456 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.09184 164.7
[M+Na]+ 328.07378 172.6
[M-H]- 304.07728 164.1
[M+NH4]+ 323.11838 177.2
[M+K]+ 344.04772 169.7
[M+H-H2O]+ 288.08182 155.8
[M+HCOO]- 350.08276 179.2
[M+CH3COO]- 364.09841 204.7
[M+Na-2H]- 326.05923 163.6
[M]+ 305.08401 169.7
[M]- 305.08511 169.7
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.