CID 13679273

Ethyl 2-bromo-3,3,3-trifluoropropanoate

Structural Information

Molecular Formula

C₅H₆BrF₃O₂

SMILES

CCOC(=O)C(C(F)(F)F)Br

InChI

InChI=1S/C5H6BrF3O2/c1-2-11-4(10)3(6)5(7,8)9/h3H,2H2,1H3

InChIKey

UXBCOJMNNCGGCY-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-3,3,3-trifluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 233.95033 Da
Monoisotopic Mass: 2.4
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]+	234.95761	141.6
[M+Na]+	256.93955	153.0
[M-H]-	232.94305	141.2
[M+NH4]+	251.98415	162.9
[M+K]+	272.91349	143.3
[M+H-H2O]+	216.94759	140.2
[M+HCOO]-	278.94853	157.4
[M+CH3COO]-	292.96418	186.5
[M+Na-2H]-	254.92500	146.3
[M]+	233.94978	157.3
[M]-	233.95088	157.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe