CID 4338264

Benzyl 2,4-dibromobutanoate

Structural Information

Molecular Formula

C₁₁H₁₂Br₂O₂

SMILES

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

InChI

InChI=1S/C11H12Br2O2/c12-7-6-10(13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2

InChIKey

XQJJSEGHTSUQBZ-UHFFFAOYSA-N

Compound name

benzyl 2,4-dibromobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 59
Patents: 333.9204 Da
Monoisotopic Mass: 3.6
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]+	334.92768	153.0
[M+Na]+	356.90962	161.7
[M-H]-	332.91312	159.1
[M+NH4]+	351.95422	170.6
[M+K]+	372.88356	146.8
[M+H-H2O]+	316.91766	160.5
[M+HCOO]-	378.91860	167.8
[M+CH3COO]-	392.93425	207.6
[M+Na-2H]-	354.89507	158.3
[M]+	333.91985	187.9
[M]-	333.92095	187.9

Literature stripe

literature stripe

Patent stripe

patents stripe