CID 5271584

2-bromo-3-fluoropropionic acid methyl ester

Structural Information

Molecular Formula

C₄H₆BrFO₂

SMILES

COC(=O)C(CF)Br

InChI

InChI=1S/C4H6BrFO2/c1-8-4(7)3(5)2-6/h3H,2H2,1H3

InChIKey

BXTYDNLOFHBZFS-UHFFFAOYSA-N

Compound name

methyl 2-bromo-3-fluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 183.95352 Da
Monoisotopic Mass: 1.3
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]+	184.96080	130.8
[M+Na]+	206.94274	131.4
[M+NH4]+	201.98734	134.4
[M+K]+	222.91668	133.1
[M-H]-	182.94624	127.3
[M+Na-2H]-	204.92819	131.1
[M]+	183.95297	128.4
[M]-	183.95407	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe