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

1
Annotation Hits: 0
References: 728
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]+	251.06412	152.9
[M+Na]+	273.04606	162.1
[M-H]-	249.04956	155.2
[M+NH4]+	268.09066	173.9
[M+K]+	289.02000	151.7
[M+H-H2O]+	233.05410	152.8
[M+HCOO]-	295.05504	172.6
[M+CH3COO]-	309.07069	192.4
[M+Na-2H]-	271.03151	157.6
[M]+	250.05629	175.2
[M]-	250.05739	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe