CID 116007

63979-44-2

Structural Information

Molecular Formula

C₇H₁₂Br₂O₂

SMILES

CCCC(C(=O)OCC)(Br)Br

InChI

InChI=1S/C7H12Br2O2/c1-3-5-7(8,9)6(10)11-4-2/h3-5H2,1-2H3

InChIKey

JUUDRNVCVXZSCI-UHFFFAOYSA-N

Compound name

ethyl 2,2-dibromopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 285.9204 Da
Monoisotopic Mass: 3.2
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]+	286.92768	144.3
[M+Na]+	308.90962	154.6
[M-H]-	284.91312	148.4
[M+NH4]+	303.95422	163.9
[M+K]+	324.88356	139.5
[M+H-H2O]+	268.91766	152.3
[M+HCOO]-	330.91860	158.5
[M+CH3COO]-	344.93425	201.8
[M+Na-2H]-	306.89507	150.8
[M]+	285.91985	179.7
[M]-	285.92095	179.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe