CID 2782385

113816-36-7

Structural Information

Molecular Formula

C₄H₄BrF₃O₂

SMILES

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

InChI

InChI=1S/C4H4BrF3O2/c1-10-3(9)2(5)4(6,7)8/h2H,1H3

InChIKey

BFNLYVZMYOKODI-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3,3,3-trifluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 219.93468 Da
Monoisotopic Mass: 2.1
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]+	220.94196	136.8
[M+Na]+	242.92390	148.6
[M-H]-	218.92740	136.6
[M+NH4]+	237.96850	158.6
[M+K]+	258.89784	139.2
[M+H-H2O]+	202.93194	135.6
[M+HCOO]-	264.93288	152.9
[M+CH3COO]-	278.94853	183.7
[M+Na-2H]-	240.90935	142.0
[M]+	219.93413	152.1
[M]-	219.93523	152.1

Literature stripe

literature stripe

Patent stripe

patents stripe