CID 5759

2,3,6-trichlorobenzoic acid

Structural Information

Molecular Formula

C₇H₃Cl₃O₂

SMILES

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

InChI

InChI=1S/C7H3Cl3O2/c8-3-1-2-4(9)6(10)5(3)7(11)12/h1-2H,(H,11,12)

InChIKey

XZIDTOHMJBOSOX-UHFFFAOYSA-N

Compound name

2,3,6-trichlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 10144
Patents: 223.91986 Da
Monoisotopic Mass: 2.9
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]+	224.92714	138.3
[M+Na]+	246.90908	153.3
[M+NH4]+	241.95368	147.0
[M+K]+	262.88302	146.3
[M-H]-	222.91258	139.4
[M+Na-2H]-	244.89453	144.8
[M]+	223.91931	141.6
[M]-	223.92041	141.6

Literature stripe

literature stripe

Patent stripe

patents stripe