CID 5758

2,6-dichlorobenzoic acid

Structural Information

Molecular Formula

C₇H₄Cl₂O₂

SMILES

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

InChI

InChI=1S/C7H4Cl2O2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11)

InChIKey

MRUDNSFOFOQZDA-UHFFFAOYSA-N

Compound name

2,6-dichlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 19
References: 1956
Patents: 189.95883 Da
Monoisotopic Mass: 2.2
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]+	190.96611	131.4
[M+Na]+	212.94805	146.1
[M+NH4]+	207.99265	140.4
[M+K]+	228.92199	139.5
[M-H]-	188.95155	132.9
[M+Na-2H]-	210.93350	138.5
[M]+	189.95828	134.5
[M]-	189.95938	134.5

Literature stripe

literature stripe

Patent stripe

patents stripe