CID 79072

Ethyl 2-bromohexanoate

Structural Information

Molecular Formula

C₈H₁₅BrO₂

SMILES

CCCCC(C(=O)OCC)Br

InChI

InChI=1S/C8H15BrO2/c1-3-5-6-7(9)8(10)11-4-2/h7H,3-6H2,1-2H3

InChIKey

KOUAQOCYMAENKN-UHFFFAOYSA-N

Compound name

ethyl 2-bromohexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 579
Patents: 222.02554 Da
Monoisotopic Mass: 3.1
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	144.3
[M+Na]+	245.01476	154.1
[M-H]-	221.01826	147.1
[M+NH4]+	240.05936	166.2
[M+K]+	260.98870	144.6
[M+H-H2O]+	205.02280	144.6
[M+HCOO]-	267.02374	163.7
[M+CH3COO]-	281.03939	187.5
[M+Na-2H]-	243.00021	148.9
[M]+	222.02499	165.3
[M]-	222.02609	165.3

Literature stripe

literature stripe

Patent stripe

patents stripe