CID 264813

Ethyl 8-bromooctanoate

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CCOC(=O)CCCCCCCBr

InChI

InChI=1S/C10H19BrO2/c1-2-13-10(12)8-6-4-3-5-7-9-11/h2-9H2,1H3

InChIKey

UBTQVPMVWAEGAC-UHFFFAOYSA-N

Compound name

ethyl 8-bromooctanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 715
Patents: 250.05684 Da
Monoisotopic Mass: 3.3
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	152.9
[M+Na]+	273.046058	162.1
[M-H]-	249.049564	155.2
[M+NH4]+	268.090663	173.9
[M+K]+	289.019998	151.7
[M+H-H2O]+	233.054100	152.8
[M+HCOO]-	295.055041	172.6
[M+CH3COO]-	309.070691	192.4
[M+Na-2H]-	271.031506	157.6
[M]+	250.05629142	175.2
[M]-	250.05738858	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe