CID 165587608

Methyl 3-bromo-5-(2-bromoacetyl)benzoate

Structural Information

Molecular Formula

C₁₀H₈Br₂O₃

SMILES

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

InChI

InChI=1S/C10H8Br2O3/c1-15-10(14)7-2-6(9(13)5-11)3-8(12)4-7/h2-4H,5H2,1H3

InChIKey

YECRQDRXBUFAIX-UHFFFAOYSA-N

Compound name

methyl 3-bromo-5-(2-bromoacetyl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 333.88403 Da
Monoisotopic Mass: 2.9
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]+	334.891306	147.0
[M+Na]+	356.873248	157.5
[M-H]-	332.876754	153.8
[M+NH4]+	351.917853	165.0
[M+K]+	372.847188	142.7
[M+H-H2O]+	316.881290	154.6
[M+HCOO]-	378.882231	162.4
[M+CH3COO]-	392.897881	208.0
[M+Na-2H]-	354.858696	152.0
[M]+	333.88348142	182.7
[M]-	333.88457858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.