CID 155943693

Ethyl6-bromo-4,4-dimethylhexanoate

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CCOC(=O)CCC(C)(C)CCBr

InChI

InChI=1S/C10H19BrO2/c1-4-13-9(12)5-6-10(2,3)7-8-11/h4-8H2,1-3H3

InChIKey

FSEOTANEGFTIQD-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-4,4-dimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.05684 Da
Monoisotopic Mass: 3.1
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]+	251.064116	153.4
[M+Na]+	273.046058	163.1
[M-H]-	249.049564	156.1
[M+NH4]+	268.090663	174.6
[M+K]+	289.019998	153.0
[M+H-H2O]+	233.054100	153.9
[M+HCOO]-	295.055041	171.7
[M+CH3COO]-	309.070691	192.7
[M+Na-2H]-	271.031506	158.8
[M]+	250.05629142	175.3
[M]-	250.05738858	175.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.