CID 176117

109362-25-6

Structural Information

Molecular Formula
C8H8Br2O5
SMILES
[C@H]1([C@@H]([C@@H]2[C@H]([C@@H]([C@H]1O2)Br)Br)C(=O)O)C(=O)O
InChI
InChI=1S/C8H8Br2O5/c9-3-4(10)6-2(8(13)14)1(7(11)12)5(3)15-6/h1-6H,(H,11,12)(H,13,14)/t1-,2+,3-,4-,5+,6-/m0/s1
InChIKey
YAUAFDGEUWEBOP-ACEPYNLWSA-N
Compound name
(1R,2S,3R,4S,5R,6R)-5,6-dibromo-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.87384 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.88112 160.3
[M+Na]+ 364.86306 170.5
[M-H]- 340.86656 165.0
[M+NH4]+ 359.90766 179.6
[M+K]+ 380.83700 156.9
[M+H-H2O]+ 324.87110 169.3
[M+HCOO]- 386.87204 170.5
[M+CH3COO]- 400.88769 205.6
[M+Na-2H]- 362.84851 161.7
[M]+ 341.87329 193.4
[M]- 341.87439 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.