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

literature stripe

Patent stripe

patents stripe