CID 6481570

[1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2,4-dioxo-pyrimidin-5-yl]methyl thiocyanate

Structural Information

Molecular Formula
C11H13N3O5S
SMILES
C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CSC#N)CO)O
InChI
InChI=1S/C11H13N3O5S/c12-5-20-4-6-2-14(11(18)13-10(6)17)9-1-7(16)8(3-15)19-9/h2,7-9,15-16H,1,3-4H2,(H,13,17,18)/t7-,8+,9+/m0/s1
InChIKey
JDLKSQUPLXBVON-DJLDLDEBSA-N
Compound name
[1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl thiocyanate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

299.0576 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06488 164.7
[M+Na]+ 322.04682 175.3
[M-H]- 298.05032 165.7
[M+NH4]+ 317.09142 175.2
[M+K]+ 338.02076 171.7
[M+H-H2O]+ 282.05486 151.4
[M+HCOO]- 344.05580 173.4
[M+CH3COO]- 358.07145 203.3
[M+Na-2H]- 320.03227 163.3
[M]+ 299.05705 161.2
[M]- 299.05815 161.2
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.