CID 452070

5-f-hepu

Structural Information

Molecular Formula
C13H13FN2O4S
SMILES
C1=CC=C(C=C1)SC2=C(C(=O)NC(=O)N2COCCO)F
InChI
InChI=1S/C13H13FN2O4S/c14-10-11(18)15-13(19)16(8-20-7-6-17)12(10)21-9-4-2-1-3-5-9/h1-5,17H,6-8H2,(H,15,18,19)
InChIKey
IXNRQBMIKWCSLN-UHFFFAOYSA-N
Compound name
5-fluoro-1-(2-hydroxyethoxymethyl)-6-phenylsulfanylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.058 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.06528 165.2
[M+Na]+ 335.04722 175.1
[M-H]- 311.05072 166.0
[M+NH4]+ 330.09182 176.5
[M+K]+ 351.02116 168.8
[M+H-H2O]+ 295.05526 156.1
[M+HCOO]- 357.05620 179.2
[M+CH3COO]- 371.07185 197.4
[M+Na-2H]- 333.03267 166.6
[M]+ 312.05745 168.1
[M]- 312.05855 168.1
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

No patent data available for this compound.