CID 117544

Ethyl 6-bromohexanoate

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CCOC(=O)CCCCCBr

InChI

InChI=1S/C8H15BrO2/c1-2-11-8(10)6-4-3-5-7-9/h2-7H2,1H3

InChIKey

DXBULVYHTICWKT-UHFFFAOYSA-N

Compound name

ethyl 6-bromohexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3274
Patents: 222.02554 Da
Monoisotopic Mass: 2.2
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]+	223.03282	143.6
[M+Na]+	245.01476	153.6
[M-H]-	221.01826	146.3
[M+NH4]+	240.05936	165.7
[M+K]+	260.98870	143.8
[M+H-H2O]+	205.02280	143.9
[M+HCOO]-	267.02374	164.0
[M+CH3COO]-	281.03939	186.8
[M+Na-2H]-	243.00021	149.4
[M]+	222.02499	165.3
[M]-	222.02609	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe