CID 548100

Methyl bromodichloroacetate

Structural Information

Molecular Formula

C₃H₃BrCl₂O₂

SMILES

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

InChI

InChI=1S/C3H3BrCl2O2/c1-8-2(7)3(4,5)6/h1H3

InChIKey

VCMGKXLUCUYXBM-UHFFFAOYSA-N

Compound name

methyl 2-bromo-2,2-dichloroacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 219.86935 Da
Monoisotopic Mass: 2.2
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]+	220.87663	129.2
[M+Na]+	242.85857	143.2
[M-H]-	218.86207	132.7
[M+NH4]+	237.90317	152.7
[M+K]+	258.83251	131.0
[M+H-H2O]+	202.86661	132.7
[M+HCOO]-	264.86755	140.7
[M+CH3COO]-	278.88320	181.1
[M+Na-2H]-	240.84402	137.6
[M]+	219.86880	150.8
[M]-	219.86990	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe