CID 53436879

Methyl 2-amino-5-bromo-4-chlorobenzoate

Structural Information

Molecular Formula

C₈H₇BrClNO₂

SMILES

COC(=O)C1=CC(=C(C=C1N)Cl)Br

InChI

InChI=1S/C8H7BrClNO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,11H2,1H3

InChIKey

ZPXIVPLXMVFFKP-UHFFFAOYSA-N

Compound name

methyl 2-amino-5-bromo-4-chlorobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 262.93488 Da
Monoisotopic Mass: 4.0
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]+	263.94216	144.5
[M+Na]+	285.92410	148.3
[M+NH4]+	280.96870	149.1
[M+K]+	301.89804	148.5
[M-H]-	261.92760	145.1
[M+Na-2H]-	283.90955	147.5
[M]+	262.93433	144.2
[M]-	262.93543	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe