CID 85823263

Methyl 8-bromo-7-oxooctanoate

Structural Information

Molecular Formula

C₉H₁₅BrO₃

SMILES

COC(=O)CCCCCC(=O)CBr

InChI

InChI=1S/C9H15BrO3/c1-13-9(12)6-4-2-3-5-8(11)7-10/h2-7H2,1H3

InChIKey

OBHBNCQFTBKGOW-UHFFFAOYSA-N

Compound name

methyl 8-bromo-7-oxooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 250.02046 Da
Monoisotopic Mass: 1.8
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]+	251.027736	149.5
[M+Na]+	273.009678	159.0
[M-H]-	249.013184	152.0
[M+NH4]+	268.054283	170.2
[M+K]+	288.983618	149.1
[M+H-H2O]+	233.017720	149.4
[M+HCOO]-	295.018661	168.9
[M+CH3COO]-	309.034311	191.3
[M+Na-2H]-	270.995126	153.6
[M]+	250.01991142	171.5
[M]-	250.02100858	171.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe