CID 452280

Thio-ddc

Structural Information

Molecular Formula
C9H13N3O2S
SMILES
C1C[C@@H](S[C@@H]1CO)N2C=CC(=NC2=O)N
InChI
InChI=1S/C9H13N3O2S/c10-7-3-4-12(9(14)11-7)8-2-1-6(5-13)15-8/h3-4,6,8,13H,1-2,5H2,(H2,10,11,14)/t6-,8+/m0/s1
InChIKey
LAQKYFKORDKGFD-POYBYMJQSA-N
Compound name
4-amino-1-[(2R,5S)-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

36
Patents

227.07285 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.08013 147.6
[M+Na]+ 250.06207 156.3
[M-H]- 226.06557 150.5
[M+NH4]+ 245.10667 164.5
[M+K]+ 266.03601 152.1
[M+H-H2O]+ 210.07011 140.5
[M+HCOO]- 272.07105 163.4
[M+CH3COO]- 286.08670 185.3
[M+Na-2H]- 248.04752 147.6
[M]+ 227.07230 146.1
[M]- 227.07340 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.