CID 42061

4-amino-3,5-dichlorobenzoic acid

Structural Information

Molecular Formula

C₇H₅Cl₂NO₂

SMILES

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

InChI

InChI=1S/C7H5Cl2NO2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,10H2,(H,11,12)

InChIKey

UHXYYTSWBYTDPD-UHFFFAOYSA-N

Compound name

4-amino-3,5-dichlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 485
Patents: 204.96973 Da
Monoisotopic Mass: 2.6
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]+	205.97701	136.0
[M+Na]+	227.95895	149.4
[M+NH4]+	223.00355	144.3
[M+K]+	243.93289	143.6
[M-H]-	203.96245	137.5
[M+Na-2H]-	225.94440	141.9
[M]+	204.96918	138.8
[M]-	204.97028	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe