CID 18974481

119916-05-1

Structural Information

Molecular Formula

C₉H₉Br₂NO₂

SMILES

CC1=C(C(=CC(=C1N)Br)Br)C(=O)OC

InChI

InChI=1S/C9H9Br2NO2/c1-4-7(9(13)14-2)5(10)3-6(11)8(4)12/h3H,12H2,1-2H3

InChIKey

RIVNCZOVJBGLIT-UHFFFAOYSA-N

Compound name

methyl 3-amino-4,6-dibromo-2-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 28
Patents: 320.9 Da
Monoisotopic Mass: 2.8
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]+	321.907276	145.7
[M+Na]+	343.889218	156.9
[M-H]-	319.892724	152.4
[M+NH4]+	338.933823	163.9
[M+K]+	359.863158	141.1
[M+H-H2O]+	303.897260	152.3
[M+HCOO]-	365.898201	161.8
[M+CH3COO]-	379.913851	209.2
[M+Na-2H]-	341.874666	150.0
[M]+	320.89945142	179.9
[M]-	320.90054858	179.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe