CID 11536059

Chembl381592

Structural Information

Molecular Formula
C9H13N3O3S
SMILES
C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@H](S2)CO)CO
InChI
InChI=1S/C9H13N3O3S/c10-7-1-2-12(9(15)11-7)8-5(3-13)6(4-14)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6-,8-/m1/s1
InChIKey
AAPFYQFVMVXLDK-ATRFCDNQSA-N
Compound name
4-amino-1-[(2R,3R,4S)-3,4-bis(hydroxymethyl)thietan-2-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

243.06776 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.07504 150.3
[M+Na]+ 266.05698 156.5
[M-H]- 242.06048 151.1
[M+NH4]+ 261.10158 157.2
[M+K]+ 282.03092 155.4
[M+H-H2O]+ 226.06502 136.4
[M+HCOO]- 288.06596 162.8
[M+CH3COO]- 302.08161 191.5
[M+Na-2H]- 264.04243 150.1
[M]+ 243.06721 158.2
[M]- 243.06831 158.2
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

No patent data available for this compound.