CID 69585

Ethyl bromodifluoroacetate

Structural Information

Molecular Formula

C₄H₅BrF₂O₂

SMILES

CCOC(=O)C(F)(F)Br

InChI

InChI=1S/C4H5BrF2O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3

InChIKey

IRSJDVYTJUCXRV-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-2,2-difluoroacetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 5549
Patents: 201.9441 Da
Monoisotopic Mass: 1.6
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]+	202.951376	132.8
[M+Na]+	224.933318	144.8
[M-H]-	200.936824	133.8
[M+NH4]+	219.977923	155.5
[M+K]+	240.907258	135.4
[M+H-H2O]+	184.941360	132.5
[M+HCOO]-	246.942301	150.9
[M+CH3COO]-	260.957951	180.8
[M+Na-2H]-	222.918766	139.9
[M]+	201.94355142	150.1
[M]-	201.94464858	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe