CID 81040508

2-amino-5-bromo-3-ethoxybenzoic acid

Structural Information

Molecular Formula

C₉H₁₀BrNO₃

SMILES

CCOC1=CC(=CC(=C1N)C(=O)O)Br

InChI

InChI=1S/C9H10BrNO3/c1-2-14-7-4-5(10)3-6(8(7)11)9(12)13/h3-4H,2,11H2,1H3,(H,12,13)

InChIKey

NBFPJJDFDLREKN-UHFFFAOYSA-N

Compound name

2-amino-5-bromo-3-ethoxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 258.9844 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]+	259.991676	146.5
[M+Na]+	281.973618	157.8
[M-H]-	257.977124	151.4
[M+NH4]+	277.018223	166.0
[M+K]+	297.947558	146.6
[M+H-H2O]+	241.981660	145.8
[M+HCOO]-	303.982601	167.0
[M+CH3COO]-	317.998251	192.6
[M+Na-2H]-	279.959066	150.9
[M]+	258.98385142	165.1
[M]-	258.98494858	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.