CID 604542

3,6-dichloroanthranilic acid

Structural Information

Molecular Formula

C₇H₅Cl₂NO₂

SMILES

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

InChI

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

InChIKey

MMIREQFMYZQWLU-UHFFFAOYSA-N

Compound name

2-amino-3,6-dichlorobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 148
Patents: 204.96973 Da
Monoisotopic Mass: 2.1
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]+	205.977006	135.8
[M+Na]+	227.958948	146.6
[M-H]-	203.962454	138.0
[M+NH4]+	223.003553	155.4
[M+K]+	243.932888	141.4
[M+H-H2O]+	187.966990	132.9
[M+HCOO]-	249.967931	150.0
[M+CH3COO]-	263.983581	183.1
[M+Na-2H]-	225.944396	139.3
[M]+	204.96918142	137.1
[M]-	204.97027858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe