CID 176118

109362-26-7

Structural Information

Molecular Formula
C8H8Cl2O5
SMILES
[C@H]1([C@@H]([C@@H]2[C@H]([C@@H]([C@H]1O2)Cl)Cl)C(=O)O)C(=O)O
InChI
InChI=1S/C8H8Cl2O5/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
XBEBUXJCOSVHIZ-ACEPYNLWSA-N
Compound name
(1R,2S,3R,4S,5R,6R)-5,6-dichloro-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.97488 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.98216 150.4
[M+Na]+ 276.96410 160.2
[M-H]- 252.96760 151.6
[M+NH4]+ 272.00870 171.5
[M+K]+ 292.93804 156.6
[M+H-H2O]+ 236.97214 149.9
[M+HCOO]- 298.97308 157.8
[M+CH3COO]- 312.98873 187.4
[M+Na-2H]- 274.94955 150.0
[M]+ 253.97433 153.7
[M]- 253.97543 153.7
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.