CID 52541

73806-71-0

Structural Information

Molecular Formula

C₉H₁₄Br₄O

SMILES

CC(C)(C(C(=O)C(C(C)(C)Br)Br)Br)Br

InChI

InChI=1S/C9H14Br4O/c1-8(2,12)6(10)5(14)7(11)9(3,4)13/h6-7H,1-4H3

InChIKey

UTQOYKQNVDGJHW-UHFFFAOYSA-N

Compound name

2,3,5,6-tetrabromo-2,6-dimethylheptan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 453.77783 Da
Monoisotopic Mass: 4.4
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]+	454.78511	172.1
[M+Na]+	476.76705	177.9
[M-H]-	452.77055	174.9
[M+NH4]+	471.81165	181.9
[M+K]+	492.74099	163.5
[M+H-H2O]+	436.77509	189.1
[M+HCOO]-	498.77603	175.0
[M+CH3COO]-	512.79168	237.6
[M+Na-2H]-	474.75250	172.0
[M]+	453.77728	209.5
[M]-	453.77838	209.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe