CID 54711451

6-deoxy-6-bromoascorbic acid

Structural Information

Molecular Formula
C6H7BrO5
SMILES
C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)Br
InChI
InChI=1S/C6H7BrO5/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,8-10H,1H2/t2-,5+/m0/s1
InChIKey
LKVQNCTVFJZFIV-JLAZNSOCSA-N
Compound name
(2R)-2-[(1R)-2-bromo-1-hydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

113
Patents

237.9477 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.95498 142.1
[M+Na]+ 260.93692 153.5
[M-H]- 236.94042 145.5
[M+NH4]+ 255.98152 161.9
[M+K]+ 276.91086 143.8
[M+H-H2O]+ 220.94496 142.8
[M+HCOO]- 282.94590 159.0
[M+CH3COO]- 296.96155 179.9
[M+Na-2H]- 258.92237 145.8
[M]+ 237.94715 160.2
[M]- 237.94825 160.2
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