CID 3420088

Ethyl 2-bromo-2-ethylhexanoate

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CCCCC(CC)(C(=O)OCC)Br

InChI

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

InChIKey

CQWGUKCHUDVWEG-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.05684 Da
Monoisotopic Mass: 3.8
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

patents stripe