CID 511794

Chembl336022

Structural Information

Molecular Formula
C10H13NO4S
SMILES
CC1=C(C(=O)C=CN1[C@H]2CS[C@H](O2)CO)O
InChI
InChI=1S/C10H13NO4S/c1-6-10(14)7(13)2-3-11(6)8-5-16-9(4-12)15-8/h2-3,8-9,12,14H,4-5H2,1H3/t8-,9+/m1/s1
InChIKey
NKJAPWNODJCMMP-BDAKNGLRSA-N
Compound name
3-hydroxy-1-[(2S,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2-methylpyridin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

243.05653 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.06381 150.2
[M+Na]+ 266.04575 159.5
[M-H]- 242.04925 154.6
[M+NH4]+ 261.09035 166.6
[M+K]+ 282.01969 156.9
[M+H-H2O]+ 226.05379 144.6
[M+HCOO]- 288.05473 164.7
[M+CH3COO]- 302.07038 184.3
[M+Na-2H]- 264.03120 150.2
[M]+ 243.05598 152.2
[M]- 243.05708 152.2
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.