CID 462828

Chembl90393

Structural Information

Molecular Formula
C9H11N3O2S
SMILES
C1=C[C@@H](S[C@@H]1CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H11N3O2S/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h1-4,6,8,13H,5H2,(H2,10,11,14)/t6-,8+/m0/s1
InChIKey
FPZVDNBKSQOYAX-POYBYMJQSA-N
Compound name
4-amino-1-[(2R,5S)-5-(hydroxymethyl)-2,5-dihydrothiophen-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.0572 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.06448 146.2
[M+Na]+ 248.04642 156.0
[M-H]- 224.04992 149.5
[M+NH4]+ 243.09102 163.3
[M+K]+ 264.02036 151.5
[M+H-H2O]+ 208.05446 139.2
[M+HCOO]- 270.05540 163.4
[M+CH3COO]- 284.07105 184.9
[M+Na-2H]- 246.03187 147.2
[M]+ 225.05665 146.1
[M]- 225.05775 146.1
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.