CID 501426

Chembl129037

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/c10-6-3-5(4-13)16-8(6)12-2-1-7(14)11-9(12)15/h1-3,5,8,13H,4H2,(H,11,14,15)/t5-,8+/m1/s1
InChIKey
JPSWGILVBMOSJN-XRGYYRRGSA-N
Compound name
1-[(2S,5R)-3-fluoro-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
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

literature stripe

Patent stripe

patents stripe