CID 3007813

Chembl2115384

Structural Information

Molecular Formula
C9H9FN2O3S
SMILES
C1=CN(C(=O)NC1=O)[C@@H]2C=C([C@@H](S2)CO)F
InChI
InChI=1S/C9H9FN2O3S/c10-5-3-8(16-6(5)4-13)12-2-1-7(14)11-9(12)15/h1-3,6,8,13H,4H2,(H,11,14,15)/t6-,8-/m0/s1
InChIKey
BNLOHWOMHHQKFS-XPUUQOCRSA-N
Compound name
1-[(2S,5S)-4-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

244.03178 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.03906 147.5
[M+Na]+ 267.02100 158.6
[M-H]- 243.02450 149.0
[M+NH4]+ 262.06560 163.8
[M+K]+ 282.99494 153.3
[M+H-H2O]+ 227.02904 140.3
[M+HCOO]- 289.02998 162.1
[M+CH3COO]- 303.04563 183.4
[M+Na-2H]- 265.00645 147.2
[M]+ 244.03123 147.3
[M]- 244.03233 147.3
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.