CID 6805

Chlorfenac

Structural Information

Molecular Formula

C₈H₅Cl₃O₂

SMILES

C1=CC(=C(C(=C1Cl)CC(=O)O)Cl)Cl

InChI

InChI=1S/C8H5Cl3O2/c9-5-1-2-6(10)8(11)4(5)3-7(12)13/h1-2H,3H2,(H,12,13)

InChIKey

QZXCCPZJCKEPSA-UHFFFAOYSA-N

Compound name

2-(2,3,6-trichlorophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 3
References: 13071
Patents: 237.93552 Da
Monoisotopic Mass: 3.2
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]+	238.94280	139.6
[M+Na]+	260.92474	150.8
[M-H]-	236.92824	141.1
[M+NH4]+	255.96934	158.5
[M+K]+	276.89868	144.9
[M+H-H2O]+	220.93278	137.6
[M+HCOO]-	282.93372	147.7
[M+CH3COO]-	296.94937	187.4
[M+Na-2H]-	258.91019	142.6
[M]+	237.93497	143.1
[M]-	237.93607	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe