CID 440667

Dehydroascorbic acid

Structural Information

Molecular Formula
C6H6O6
SMILES
C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O
InChI
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1
InChIKey
SBJKKFFYIZUCET-JLAZNSOCSA-N
Compound name
(5R)-5-[(1S)-1,2-dihydroxyethyl]oxolane-2,3,4-trione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

1372
References

12996
Patents

174.01643 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.02371 128.7
[M+Na]+ 197.00565 137.3
[M-H]- 173.00915 130.8
[M+NH4]+ 192.05025 148.1
[M+K]+ 212.97959 137.5
[M+H-H2O]+ 157.01369 124.7
[M+HCOO]- 219.01463 148.9
[M+CH3COO]- 233.03028 172.5
[M+Na-2H]- 194.99110 131.6
[M]+ 174.01588 129.3
[M]- 174.01698 129.3
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