CID 21323017

Ethyl 4-bromo-2,2-difluorobutanoate

Structural Information

Molecular Formula

C₆H₉BrF₂O₂

SMILES

CCOC(=O)C(CCBr)(F)F

InChI

InChI=1S/C6H9BrF2O2/c1-2-11-5(10)6(8,9)3-4-7/h2-4H2,1H3

InChIKey

HDVXMVNFNHSJQG-UHFFFAOYSA-N

Compound name

ethyl 4-bromo-2,2-difluorobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 229.9754 Da
Monoisotopic Mass: 2.3
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]+	230.982676	142.3
[M+Na]+	252.964618	153.5
[M-H]-	228.968124	143.0
[M+NH4]+	248.009223	163.9
[M+K]+	268.938558	143.6
[M+H-H2O]+	212.972660	141.6
[M+HCOO]-	274.973601	159.8
[M+CH3COO]-	288.989251	186.5
[M+Na-2H]-	250.950066	148.4
[M]+	229.97485142	160.3
[M]-	229.97594858	160.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe