CID 155973681

Ethyl 6-bromo-4-methylhexanoate

Structural Information

Molecular Formula

C₉H₁₇BrO₂

SMILES

CCOC(=O)CCC(C)CCBr

InChI

InChI=1S/C9H17BrO2/c1-3-12-9(11)5-4-8(2)6-7-10/h8H,3-7H2,1-2H3

InChIKey

DPFVNYRRVLMWJD-UHFFFAOYSA-N

Compound name

ethyl 6-bromo-4-methylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.04118 Da
Monoisotopic Mass: 2.7
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]+	237.048456	149.0
[M+Na]+	259.030398	158.3
[M-H]-	235.033904	151.6
[M+NH4]+	254.075003	170.4
[M+K]+	275.004338	148.6
[M+H-H2O]+	219.038440	149.1
[M+HCOO]-	281.039381	168.0
[M+CH3COO]-	295.055031	190.3
[M+Na-2H]-	257.015846	153.0
[M]+	236.04063142	170.3
[M]-	236.04172858	170.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.