CID 470873

4-amino-5-ethynyl-1-[(2s,5r)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

Structural Information

Molecular Formula
C10H11N3O3S
SMILES
C#CC1=CN(C(=O)N=C1N)[C@H]2CS[C@H](O2)CO
InChI
InChI=1S/C10H11N3O3S/c1-2-6-3-13(10(15)12-9(6)11)7-5-17-8(4-14)16-7/h1,3,7-8,14H,4-5H2,(H2,11,12,15)/t7-,8+/m1/s1
InChIKey
YVFLCELHLVONHS-SFYZADRCSA-N
Compound name
4-amino-5-ethynyl-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.05211 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.05939 155.4
[M+Na]+ 276.04133 166.6
[M-H]- 252.04483 157.1
[M+NH4]+ 271.08593 168.1
[M+K]+ 292.01527 162.8
[M+H-H2O]+ 236.04937 142.1
[M+HCOO]- 298.05031 164.8
[M+CH3COO]- 312.06596 197.4
[M+Na-2H]- 274.02678 154.2
[M]+ 253.05156 150.2
[M]- 253.05266 150.2
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.