CID 242364

Triclacetamol

Structural Information

Molecular Formula

C₈H₆Cl₃NO₂

SMILES

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

InChI

InChI=1S/C8H6Cl3NO2/c9-8(10,11)7(14)12-5-1-3-6(13)4-2-5/h1-4,13H,(H,12,14)

InChIKey

NTYKIFFNZLTOFT-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-N-(4-hydroxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 23
Patents: 252.94641 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]+	253.953686	147.2
[M+Na]+	275.935628	156.3
[M-H]-	251.939134	148.4
[M+NH4]+	270.980233	164.8
[M+K]+	291.909568	150.6
[M+H-H2O]+	235.943670	144.7
[M+HCOO]-	297.944611	154.8
[M+CH3COO]-	311.960261	188.8
[M+Na-2H]-	273.921076	152.2
[M]+	252.94586142	148.7
[M]-	252.94695858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe