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
2
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]+ 348.991746 166.8
[M+Na]+ 370.973688 175.2
[M-H]- 346.977194 171.3
[M+NH4]+ 366.018293 179.5
[M+K]+ 386.947628 165.7
[M+H-H2O]+ 330.981730 165.6
[M+HCOO]- 392.982671 178.5
[M+CH3COO]- 406.998321 198.8
[M+Na-2H]- 368.959136 168.4
[M]+ 347.98392142 183.3
[M]- 347.98501858 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.