CID 5812

3,4,5-trichlorobenzoic acid

Structural Information

Molecular Formula

C₇H₃Cl₃O₂

SMILES

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

InChI

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

InChIKey

ICUICNRYLHKQGS-UHFFFAOYSA-N

Compound name

3,4,5-trichlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 68
Patents: 223.91986 Da
Monoisotopic Mass: 3.6
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