CID 462827

Schembl9122186

Structural Information

Molecular Formula
C9H12FN3O2S
SMILES
C1C[C@@H](S[C@@H]1CO)N2C=C(C(=NC2=O)N)F
InChI
InChI=1S/C9H12FN3O2S/c10-6-3-13(9(15)12-8(6)11)7-2-1-5(4-14)16-7/h3,5,7,14H,1-2,4H2,(H2,11,12,15)/t5-,7+/m0/s1
InChIKey
BAWRQSYFRBPSPK-CAHLUQPWSA-N
Compound name
4-amino-5-fluoro-1-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

245.06343 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07071 149.7
[M+Na]+ 268.05265 159.3
[M-H]- 244.05615 151.6
[M+NH4]+ 263.09725 166.1
[M+K]+ 284.02659 154.6
[M+H-H2O]+ 228.06069 142.0
[M+HCOO]- 290.06163 164.4
[M+CH3COO]- 304.07728 189.2
[M+Na-2H]- 266.03810 148.6
[M]+ 245.06288 147.6
[M]- 245.06398 147.6
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

patents stripe