CID 154699725

Ns00117464

Structural Information

Molecular Formula
C12H13BrO7
SMILES
C1=CC(=CC=C1OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)Br
InChI
InChI=1S/C12H13BrO7/c13-5-1-3-6(4-2-5)19-12-9(16)7(14)8(15)10(20-12)11(17)18/h1-4,7-10,12,14-16H,(H,17,18)/t7-,8-,9+,10-,12?/m0/s1
InChIKey
JXGQMTXMLLENJP-SDQGTYQYSA-N
Compound name
(2S,3S,4S,5R)-6-(4-bromophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.98447 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.99175 166.8
[M+Na]+ 370.97369 175.2
[M-H]- 346.97719 171.3
[M+NH4]+ 366.01829 179.5
[M+K]+ 386.94763 165.7
[M+H-H2O]+ 330.98173 165.6
[M+HCOO]- 392.98267 178.5
[M+CH3COO]- 406.99832 198.8
[M+Na-2H]- 368.95914 168.4
[M]+ 347.98392 183.3
[M]- 347.98502 183.3
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

No patent data available for this compound.