CID 49757554

Methyl 3-amino-5-bromo-2-methoxybenzoate

Structural Information

Molecular Formula

C₉H₁₀BrNO₃

SMILES

COC1=C(C=C(C=C1N)Br)C(=O)OC

InChI

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

InChIKey

KQZUSVNTJVCFBU-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-bromo-2-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 258.9844 Da
Monoisotopic Mass: 1.8
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	145.8
[M+Na]+	281.973618	157.6
[M-H]-	257.977124	152.1
[M+NH4]+	277.018223	166.1
[M+K]+	297.947558	147.4
[M+H-H2O]+	241.981660	144.9
[M+HCOO]-	303.982601	167.7
[M+CH3COO]-	317.998251	194.2
[M+Na-2H]-	279.959066	150.7
[M]+	258.98385142	166.1
[M]-	258.98494858	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe