CID 3011933

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

Structural Information

Molecular Formula
C11H14N2O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@]2(C[C@@H]([C@H](S2)CO)O)C=O
InChI
InChI=1S/C11H14N2O5S/c1-6-3-13(10(18)12-9(6)17)11(5-15)2-7(16)8(4-14)19-11/h3,5,7-8,14,16H,2,4H2,1H3,(H,12,17,18)/t7-,8+,11-/m0/s1
InChIKey
AKGQSUHFRLIEEX-RNSXUZJQSA-N
Compound name
(2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-2-(5-methyl-2,4-dioxopyrimidin-1-yl)thiolane-2-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

286.06235 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.06963 159.1
[M+Na]+ 309.05157 169.1
[M-H]- 285.05507 160.3
[M+NH4]+ 304.09617 174.8
[M+K]+ 325.02551 164.2
[M+H-H2O]+ 269.05961 153.9
[M+HCOO]- 331.06055 171.6
[M+CH3COO]- 345.07620 189.5
[M+Na-2H]- 307.03702 158.7
[M]+ 286.06180 160.5
[M]- 286.06290 160.5
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.