CID 108859

Butyl dibromoacetate

Structural Information

Molecular Formula

C₆H₁₀Br₂O₂

SMILES

CCCCOC(=O)C(Br)Br

InChI

InChI=1S/C6H10Br2O2/c1-2-3-4-10-6(9)5(7)8/h5H,2-4H2,1H3

InChIKey

PRKVHEYASKRHKL-UHFFFAOYSA-N

Compound name

butyl 2,2-dibromoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 271.90475 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]+	272.912026	138.7
[M+Na]+	294.893968	148.6
[M-H]-	270.897474	142.6
[M+NH4]+	289.938573	158.5
[M+K]+	310.867908	133.9
[M+H-H2O]+	254.902010	146.4
[M+HCOO]-	316.902951	153.5
[M+CH3COO]-	330.918601	199.9
[M+Na-2H]-	292.879416	144.3
[M]+	271.90420142	173.6
[M]-	271.90529858	173.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe