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

2
Annotation Hits: 0
References: 67
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]+	279.095406	162.9
[M+Na]+	301.077348	171.1
[M-H]-	277.080854	164.9
[M+NH4]+	296.121953	182.7
[M+K]+	317.051288	160.5
[M+H-H2O]+	261.085390	162.4
[M+HCOO]-	323.086331	181.0
[M+CH3COO]-	337.101981	198.7
[M+Na-2H]-	299.062796	165.3
[M]+	278.08758142	185.3
[M]-	278.08867858	185.3

Literature stripe

literature stripe

Patent stripe

patents stripe