CID 45075682

885276-33-5

Structural Information

Molecular Formula

C₄H₄Br₂F₂O₂

SMILES

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

InChI

InChI=1S/C4H4Br2F2O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3

InChIKey

XXFZHIIUXZPTPM-UHFFFAOYSA-N

Compound name

methyl 2,3-dibromo-3,3-difluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 279.8546 Da
Monoisotopic Mass: 2.5
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]+	280.86188	141.3
[M+Na]+	302.84382	152.3
[M-H]-	278.84732	143.6
[M+NH4]+	297.88842	160.7
[M+K]+	318.81776	137.4
[M+H-H2O]+	262.85186	148.2
[M+HCOO]-	324.85280	153.8
[M+CH3COO]-	338.86845	199.7
[M+Na-2H]-	300.82927	146.8
[M]+	279.85405	173.2
[M]-	279.85515	173.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe