CID 71685

Chloracetadol

Structural Information

Molecular Formula

C₁₀H₁₀Cl₃NO₃

SMILES

CC(=O)NC1=CC=C(C=C1)OC(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C10H10Cl3NO3/c1-6(15)14-7-2-4-8(5-3-7)17-9(16)10(11,12)13/h2-5,9,16H,1H3,(H,14,15)

InChIKey

NFZJQAPVHJPJMD-UHFFFAOYSA-N

Compound name

N-[4-(2,2,2-trichloro-1-hydroxyethoxy)phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 93
Patents: 296.97263 Da
Monoisotopic Mass: 2.4
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]+	297.979906	157.0
[M+Na]+	319.961848	165.0
[M-H]-	295.965354	158.2
[M+NH4]+	315.006453	172.9
[M+K]+	335.935788	160.0
[M+H-H2O]+	279.969890	154.3
[M+HCOO]-	341.970831	163.5
[M+CH3COO]-	355.986481	197.4
[M+Na-2H]-	317.947296	160.2
[M]+	296.97208142	160.3
[M]-	296.97317858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe