CID 95581

Ethyl 2-bromodecanoate

Structural Information

Molecular Formula

C₁₂H₂₃BrO₂

SMILES

CCCCCCCCC(C(=O)OCC)Br

InChI

InChI=1S/C12H23BrO2/c1-3-5-6-7-8-9-10-11(13)12(14)15-4-2/h11H,3-10H2,1-2H3

InChIKey

IOOXHTJCOQWOJW-UHFFFAOYSA-N

Compound name

ethyl 2-bromodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 278.08813 Da
Monoisotopic Mass: 5.3
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]+	279.09541	159.9
[M+Na]+	301.07735	159.8
[M+NH4]+	296.12195	163.1
[M+K]+	317.05129	159.8
[M-H]-	277.08085	157.5
[M+Na-2H]-	299.06280	158.9
[M]+	278.08758	157.8
[M]-	278.08868	157.8

Literature stripe

literature stripe

Patent stripe

patents stripe