CID 15720289

Fidaxomicin impurity 29

Structural Information

Molecular Formula
C9H8Cl2O4
SMILES
CCC1=C(C(=C(C(=C1Cl)O)Cl)O)C(=O)O
InChI
InChI=1S/C9H8Cl2O4/c1-2-3-4(9(14)15)7(12)6(11)8(13)5(3)10/h12-13H,2H2,1H3,(H,14,15)
InChIKey
UKNMCZFIVWCUHZ-UHFFFAOYSA-N
Compound name
3,5-dichloro-2-ethyl-4,6-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

249.97997 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.987246 142.9
[M+Na]+ 272.969188 154.5
[M-H]- 248.972694 143.6
[M+NH4]+ 268.013793 160.5
[M+K]+ 288.943128 149.0
[M+H-H2O]+ 232.977230 140.9
[M+HCOO]- 294.978171 153.7
[M+CH3COO]- 308.993821 186.7
[M+Na-2H]- 270.954636 144.3
[M]+ 249.97942142 146.8
[M]- 249.98051858 146.8
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

patents stripe