CID 95580

Ethyl 2-bromooctanoate

Structural Information

Molecular Formula

C₁₀H₁₉BrO₂

SMILES

CCCCCCC(C(=O)OCC)Br

InChI

InChI=1S/C10H19BrO2/c1-3-5-6-7-8-9(11)10(12)13-4-2/h9H,3-8H2,1-2H3

InChIKey

JIQJOKSCSVMZAN-UHFFFAOYSA-N

Compound name

ethyl 2-bromooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 388
Patents: 250.05684 Da
Monoisotopic Mass: 4.2
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	153.6
[M+Na]+	273.04606	162.6
[M-H]-	249.04956	156.0
[M+NH4]+	268.09066	174.5
[M+K]+	289.02000	152.6
[M+H-H2O]+	233.05410	153.5
[M+HCOO]-	295.05504	172.3
[M+CH3COO]-	309.07069	193.1
[M+Na-2H]-	271.03151	157.1
[M]+	250.05629	175.3
[M]-	250.05739	175.3

Literature stripe

literature stripe

Patent stripe

patents stripe