CID 16779

Oxyclozanide

Structural Information

Molecular Formula

C₁₃H₆Cl₅NO₃

SMILES

C1=C(C=C(C(=C1NC(=O)C2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl)Cl

InChI

InChI=1S/C13H6Cl5NO3/c14-4-1-6(16)11(20)8(2-4)19-13(22)9-10(18)5(15)3-7(17)12(9)21/h1-3,20-21H,(H,19,22)

InChIKey

JYWIYHUXVMAGLG-UHFFFAOYSA-N

Compound name

2,3,5-trichloro-N-(3,5-dichloro-2-hydroxyphenyl)-6-hydroxybenzamide

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 88
References: 3656
Patents: 398.87903 Da
Monoisotopic Mass: 5.7
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]+	399.886306	175.0
[M+Na]+	421.868248	185.4
[M-H]-	397.871754	175.2
[M+NH4]+	416.912853	186.2
[M+K]+	437.842188	179.5
[M+H-H2O]+	381.876290	173.0
[M+HCOO]-	443.877231	171.8
[M+CH3COO]-	457.892881	216.9
[M+Na-2H]-	419.853696	172.3
[M]+	398.87848142	176.7
[M]-	398.87957858	176.7

Literature stripe

literature stripe

Patent stripe

patents stripe