CID 23714

Methyl 3-amino-2,5-dichlorobenzoate

Structural Information

Molecular Formula

C₈H₇Cl₂NO₂

SMILES

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

InChI

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

InChIKey

DTSSCQVCVYZGSI-UHFFFAOYSA-N

Compound name

methyl 3-amino-2,5-dichlorobenzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 1057
Patents: 218.98538 Da
Monoisotopic Mass: 2.3
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	140.1
[M+Na]+	241.97460	153.9
[M+NH4]+	237.01920	148.6
[M+K]+	257.94854	147.5
[M-H]-	217.97810	142.1
[M+Na-2H]-	239.96005	146.4
[M]+	218.98483	143.2
[M]-	218.98593	143.2

Literature stripe

literature stripe

Patent stripe

patents stripe