CID 18763420

Methyl 3-amino-5-bromobenzoate

Structural Information

Molecular Formula

C₈H₈BrNO₂

SMILES

COC(=O)C1=CC(=CC(=C1)Br)N

InChI

InChI=1S/C8H8BrNO2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,10H2,1H3

InChIKey

MNXLJDUZJCMJCI-UHFFFAOYSA-N

Compound name

methyl 3-amino-5-bromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 262
Patents: 228.97385 Da
Monoisotopic Mass: 2.2
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]+	229.98113	138.9
[M+Na]+	251.96307	141.6
[M+NH4]+	247.00767	143.3
[M+K]+	267.93701	142.5
[M-H]-	227.96657	139.4
[M+Na-2H]-	249.94852	142.0
[M]+	228.97330	138.1
[M]-	228.97440	138.1

Literature stripe

literature stripe

Patent stripe

patents stripe