CID 5274086

Schembl9083132

Structural Information

Molecular Formula
C9H11FN2O3S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=CC(=S)NC2=O)CO)F
InChI
InChI=1S/C9H11FN2O3S/c10-5-3-8(15-6(5)4-13)12-2-1-7(16)11-9(12)14/h1-2,5-6,8,13H,3-4H2,(H,11,14,16)/t5-,6+,8+/m0/s1
InChIKey
IBXDXUUOUSLXBN-SHYZEUOFSA-N
Compound name
1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-4-sulfanylidenepyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

246.04744 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.05472 149.2
[M+Na]+ 269.03666 159.5
[M-H]- 245.04016 151.0
[M+NH4]+ 264.08126 164.1
[M+K]+ 285.01060 155.3
[M+H-H2O]+ 229.04470 142.2
[M+HCOO]- 291.04564 161.7
[M+CH3COO]- 305.06129 183.9
[M+Na-2H]- 267.02211 148.6
[M]+ 246.04689 148.2
[M]- 246.04799 148.2
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

patents stripe