CID 13698343

Methyl 3-bromo-2,2-difluoropropanoate

Structural Information

Molecular Formula

C₄H₅BrF₂O₂

SMILES

COC(=O)C(CBr)(F)F

InChI

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

InChIKey

ZHPUJTGFHOCWAD-UHFFFAOYSA-N

Compound name

methyl 3-bromo-2,2-difluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
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]+	202.95138	132.8
[M+Na]+	224.93332	144.8
[M-H]-	200.93682	133.8
[M+NH4]+	219.97792	155.5
[M+K]+	240.90726	135.4
[M+H-H2O]+	184.94136	132.5
[M+HCOO]-	246.94230	150.9
[M+CH3COO]-	260.95795	180.8
[M+Na-2H]-	222.91877	139.9
[M]+	201.94355	150.1
[M]-	201.94465	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe