CID 5274328

4-amino-1-(2-hydroxy-1-hydroxymethyl-ethylsulfanylmethyl)-1h-pyrimidin-2-one

Structural Information

Molecular Formula
C8H13N3O3S
SMILES
C1=CN(C(=O)N=C1N)CSC(CO)CO
InChI
InChI=1S/C8H13N3O3S/c9-7-1-2-11(8(14)10-7)5-15-6(3-12)4-13/h1-2,6,12-13H,3-5H2,(H2,9,10,14)
InChIKey
PZZLKMJQOQDILV-UHFFFAOYSA-N
Compound name
4-amino-1-(1,3-dihydroxypropan-2-ylsulfanylmethyl)pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

231.06776 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.07504 147.9
[M+Na]+ 254.05698 155.6
[M-H]- 230.06048 146.0
[M+NH4]+ 249.10158 161.9
[M+K]+ 270.03092 151.5
[M+H-H2O]+ 214.06502 140.8
[M+HCOO]- 276.06596 162.0
[M+CH3COO]- 290.08161 185.4
[M+Na-2H]- 252.04243 149.4
[M]+ 231.06721 148.7
[M]- 231.06831 148.7
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.