CID 2783339

Methyl bromodifluoroacetate

Structural Information

Molecular Formula

C₃H₃BrF₂O₂

SMILES

COC(=O)C(F)(F)Br

InChI

InChI=1S/C3H3BrF2O2/c1-8-2(7)3(4,5)6/h1H3

InChIKey

IOBCLXSGWMFVQJ-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2,2-difluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 218
Patents: 187.92845 Da
Monoisotopic Mass: 1.0
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]+	188.93573	128.0
[M+Na]+	210.91767	140.4
[M-H]-	186.92117	129.2
[M+NH4]+	205.96227	151.2
[M+K]+	226.89161	131.3
[M+H-H2O]+	170.92571	128.0
[M+HCOO]-	232.92665	146.5
[M+CH3COO]-	246.94230	178.0
[M+Na-2H]-	208.90312	135.7
[M]+	187.92790	145.0
[M]-	187.92900	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe