CID 3011936

(2s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrothiophene-2-carbonitrile

Structural Information

Molecular Formula
C11H13N3O4S
SMILES
CC1=CN(C(=O)NC1=O)[C@]2(C[C@@H]([C@H](S2)CO)O)C#N
InChI
InChI=1S/C11H13N3O4S/c1-6-3-14(10(18)13-9(6)17)11(5-12)2-7(16)8(4-15)19-11/h3,7-8,15-16H,2,4H2,1H3,(H,13,17,18)/t7-,8+,11-/m0/s1
InChIKey
QTVRLZDJOHMKQL-RNSXUZJQSA-N
Compound name
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.06268 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.06996 163.5
[M+Na]+ 306.05190 175.3
[M-H]- 282.05540 164.5
[M+NH4]+ 301.09650 177.8
[M+K]+ 322.02584 169.9
[M+H-H2O]+ 266.05994 151.5
[M+HCOO]- 328.06088 172.8
[M+CH3COO]- 342.07653 200.6
[M+Na-2H]- 304.03735 162.8
[M]+ 283.06213 158.9
[M]- 283.06323 158.9
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.