CID 85525338

Methyl bromochlorofluoroacetate

Structural Information

Molecular Formula

C₃H₃BrClFO₂

SMILES

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

InChI

InChI=1S/C3H3BrClFO2/c1-8-2(7)3(4,5)6/h1H3

InChIKey

XGXIDUUBFBHEMM-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2-chloro-2-fluoroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 203.8989 Da
Monoisotopic Mass: 1.9
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]+	204.90618	128.2
[M+Na]+	226.88812	141.7
[M-H]-	202.89162	130.8
[M+NH4]+	221.93272	151.8
[M+K]+	242.86206	130.7
[M+H-H2O]+	186.89616	130.0
[M+HCOO]-	248.89710	143.4
[M+CH3COO]-	262.91275	179.1
[M+Na-2H]-	224.87357	136.5
[M]+	203.89835	148.1
[M]-	203.89945	148.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.