CID 604808

Methyl 4-amino-3,5-dichlorobenzoate

Structural Information

Molecular Formula

C₈H₇Cl₂NO₂

SMILES

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

InChI

InChI=1S/C8H7Cl2NO2/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3H,11H2,1H3

InChIKey

LBEKFAUAYVGHFP-UHFFFAOYSA-N

Compound name

methyl 4-amino-3,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 150
Patents: 218.98538 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]+	219.99266	140.3
[M+Na]+	241.97460	151.2
[M-H]-	217.97810	143.8
[M+NH4]+	237.01920	160.2
[M+K]+	257.94854	146.7
[M+H-H2O]+	201.98264	136.9
[M+HCOO]-	263.98358	155.7
[M+CH3COO]-	277.99923	187.8
[M+Na-2H]-	239.96005	143.7
[M]+	218.98483	143.8
[M]-	218.98593	143.8

Literature stripe

literature stripe

Patent stripe

patents stripe