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]+ 226.064476 146.2
[M+Na]+ 248.046418 156.0
[M-H]- 224.049924 149.5
[M+NH4]+ 243.091023 163.3
[M+K]+ 264.020358 151.5
[M+H-H2O]+ 208.054460 139.2
[M+HCOO]- 270.055401 163.4
[M+CH3COO]- 284.071051 184.9
[M+Na-2H]- 246.031866 147.2
[M]+ 225.05665142 146.1
[M]- 225.05774858 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.