CID 69069

Methyl 2-amino-3,5-dibromobenzoate

Structural Information

Molecular Formula

C₈H₇Br₂NO₂

SMILES

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

InChI

InChI=1S/C8H7Br2NO2/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3H,11H2,1H3

InChIKey

NGXVMFCGYYHEGC-UHFFFAOYSA-N

Compound name

methyl 2-amino-3,5-dibromobenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 136
Patents: 306.88434 Da
Monoisotopic Mass: 3.0
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]+	307.89162	149.0
[M+Na]+	329.87356	143.7
[M+NH4]+	324.91816	150.5
[M+K]+	345.84750	150.6
[M-H]-	305.87706	149.6
[M+Na-2H]-	327.85901	150.0
[M]+	306.88379	147.2
[M]-	306.88489	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe