CID 22574851

347852-72-6

Structural Information

Molecular Formula

C₁₀H₁₀Br₂O₂

SMILES

CCOC(=O)C1=CC(=C(C=C1)Br)CBr

InChI

InChI=1S/C10H10Br2O2/c1-2-14-10(13)7-3-4-9(12)8(5-7)6-11/h3-5H,2,6H2,1H3

InChIKey

BMPAWOLCRAJVPC-UHFFFAOYSA-N

Compound name

ethyl 4-bromo-3-(bromomethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 319.90475 Da
Monoisotopic Mass: 3.4
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]+	320.912026	145.9
[M+Na]+	342.893968	156.6
[M-H]-	318.897474	152.7
[M+NH4]+	337.938573	164.5
[M+K]+	358.867908	141.5
[M+H-H2O]+	302.902010	153.7
[M+HCOO]-	364.902951	161.8
[M+CH3COO]-	378.918601	206.4
[M+Na-2H]-	340.879416	151.8
[M]+	319.90420142	181.5
[M]-	319.90529858	181.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe