CID 11001350

Methyl 4-amino-3,5-dibromobenzoate

Structural Information

Molecular Formula

C₈H₇Br₂NO₂

SMILES

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

InChI

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

InChIKey

CEKVGQOFHYOXSE-UHFFFAOYSA-N

Compound name

methyl 4-amino-3,5-dibromobenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 306.88434 Da
Monoisotopic Mass: 2.5
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]+	307.89162	142.3
[M+Na]+	329.87356	153.2
[M-H]-	305.87706	148.9
[M+NH4]+	324.91816	160.8
[M+K]+	345.84750	137.6
[M+H-H2O]+	289.88160	149.1
[M+HCOO]-	351.88254	158.7
[M+CH3COO]-	365.89819	206.0
[M+Na-2H]-	327.85901	147.6
[M]+	306.88379	176.0
[M]-	306.88489	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe