CID 3418752

3-amino-4-bromobenzoic acid

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

C1=CC(=C(C=C1C(=O)O)N)Br

InChI

InChI=1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)

InChIKey

TZFJADFQEBASQU-UHFFFAOYSA-N

Compound name

3-amino-4-bromobenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 181
Patents: 214.95819 Da
Monoisotopic Mass: 1.5
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]+	215.96547	135.5
[M+Na]+	237.94741	146.9
[M-H]-	213.95091	140.5
[M+NH4]+	232.99201	156.5
[M+K]+	253.92135	135.6
[M+H-H2O]+	197.95545	135.3
[M+HCOO]-	259.95639	156.4
[M+CH3COO]-	273.97204	183.7
[M+Na-2H]-	235.93286	141.6
[M]+	214.95764	151.7
[M]-	214.95874	151.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.