CID 131486263

1965310-34-2

Structural Information

Molecular Formula

C₁₀H₁₀Br₂O₃

SMILES

COC1=C(C=C(C(=C1)CBr)C(=O)OC)Br

InChI

InChI=1S/C10H10Br2O3/c1-14-9-3-6(5-11)7(4-8(9)12)10(13)15-2/h3-4H,5H2,1-2H3

InChIKey

JALKOCJRGQLXMI-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-(bromomethyl)-4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 335.89966 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]+	336.906936	146.9
[M+Na]+	358.888878	158.0
[M-H]-	334.892384	153.8
[M+NH4]+	353.933483	165.1
[M+K]+	374.862818	143.4
[M+H-H2O]+	318.896920	154.4
[M+HCOO]-	380.897861	162.8
[M+CH3COO]-	394.913511	208.9
[M+Na-2H]-	356.874326	152.3
[M]+	335.89911142	183.8
[M]-	335.90020858	183.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe