CID 19529

Diloxanide furoate

Structural Information

Molecular Formula

C₁₄H₁₁Cl₂NO₄

SMILES

CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl

InChI

InChI=1S/C14H11Cl2NO4/c1-17(13(18)12(15)16)9-4-6-10(7-5-9)21-14(19)11-3-2-8-20-11/h2-8,12H,1H3

InChIKey

BDYYDXJSHYEDGB-UHFFFAOYSA-N

Compound name

[4-[(2,2-dichloroacetyl)-methylamino]phenyl] furan-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 121
References: 5064
Patents: 327.0065 Da
Monoisotopic Mass: 3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	328.013776	171.2
[M+Na]+	349.995718	178.7
[M-H]-	325.999224	179.6
[M+NH4]+	345.040323	186.9
[M+K]+	365.969658	176.5
[M+H-H2O]+	310.003760	165.4
[M+HCOO]-	372.004701	185.6
[M+CH3COO]-	386.020351	207.2
[M+Na-2H]-	347.981166	171.8
[M]+	327.00595142	178.5
[M]-	327.00704858	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe