CID 54676864

Ascorbic acid 2-sulfate

Structural Information

Molecular Formula
C6H8O9S
SMILES
C([C@@H]([C@@H]1C(=C(C(=O)O1)OS(=O)(=O)O)O)O)O
InChI
InChI=1S/C6H8O9S/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13/h2,4,7-9H,1H2,(H,11,12,13)/t2-,4+/m0/s1
InChIKey
XDBMXUKHMOFBPJ-ZAFYKAAXSA-N
Compound name
[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

27
References

2864
Patents

255.9889 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.99618 145.4
[M+Na]+ 278.97812 152.8
[M-H]- 254.98162 144.9
[M+NH4]+ 274.02272 160.0
[M+K]+ 294.95206 152.5
[M+H-H2O]+ 238.98616 141.4
[M+HCOO]- 300.98710 157.7
[M+CH3COO]- 315.00275 179.3
[M+Na-2H]- 276.96357 147.4
[M]+ 255.98835 149.6
[M]- 255.98945 149.6
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

patents stripe